============================================================================= 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 -6.220 12.534 -10.928 -99.200 -91.000 TRP 19 1.040 3.083 9.091 -14.810 -99.200 -91.000 TRP6 19 1.020 3.501 9.392 -12.518 -99.200 -91.000 HIS 20 0.900 9.517 5.345 -16.283 -99.200 -91.000 PHE 38 1.000 -4.965 -6.742 -15.907 -99.200 -91.000 PHE 41 1.000 8.555 -5.409 -17.565 -99.200 -91.000 HIS 46 0.900 -1.393 11.424 -25.404 -99.200 -91.000 PHE 56 1.000 0.256 -0.592 -18.181 -99.200 -91.000 HIS 57 0.900 7.582 -1.334 -22.674 -99.200 -91.000 TYR 80 0.840 -9.846 8.387 -15.925 -99.200 -91.000 TYR 84 0.840 -5.633 -6.923 -21.190 -99.200 -91.000 PHE 87 1.000 -16.529 -2.153 -16.312 -99.200 -91.000 PHE 90 1.000 -6.001 3.112 -13.910 -99.200 -91.000 TYR 97 0.840 -0.344 16.343 -8.627 -99.200 -91.000 PHE 100 1.000 3.944 8.615 -3.455 -99.200 -91.000 HIS 104 0.900 -7.948 -1.303 -4.848 -99.200 -91.000 PHE 114 1.000 -7.767 -10.161 -11.740 -99.200 -91.000 TYR 120 0.840 1.575 1.421 -12.468 -99.200 -91.000 PHE 134 1.000 2.876 -2.090 -4.105 -99.200 -91.000 HIS 141 0.900 -5.772 -1.358 -0.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1df3A4 GLU 1 HA -0.13 -0.10 0.20 -0.75 4.29 3.51 1df3A4 GLU 1 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 1df3A4 GLU 1 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1df3A4 GLU 1 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 1df3A4 GLU 1 HG3 0.06 0.00 -0.02 -0.04 2.34 2.34 1df3A4 GLU 2 H -0.13 0.05 0.07 -0.55 8.60 8.05 1df3A4 GLU 2 HA -0.26 0.13 0.33 -0.75 4.29 3.74 1df3A4 GLU 2 HB2 -0.03 -0.01 0.16 -0.04 2.09 2.18 1df3A4 GLU 2 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.92 1df3A4 GLU 2 HG2 -0.04 -0.02 -0.09 -0.04 2.34 2.14 1df3A4 GLU 2 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.22 1df3A4 ALA 3 H -0.19 0.58 0.43 -0.55 8.40 8.67 1df3A4 ALA 3 HA 0.01 0.11 0.83 -0.75 4.34 4.54 1df3A4 ALA 3 HB3 0.17 0.03 -0.04 -0.04 1.41 1.53 1df3A4 SER 4 H 0.00 0.11 0.12 -0.55 8.46 8.15 1df3A4 SER 4 HA -0.10 0.31 0.66 -0.75 4.49 4.60 1df3A4 SER 4 HB2 -0.00 -0.25 0.13 -0.04 3.95 3.78 1df3A4 SER 4 HB3 -0.03 -0.00 0.01 -0.04 3.93 3.87 1df3A4 SER 5 H -0.17 0.49 0.19 -0.55 8.46 8.42 1df3A4 SER 5 HA -0.11 0.02 0.25 -0.75 4.49 3.90 1df3A4 SER 5 HB2 -0.35 0.09 0.19 -0.04 3.95 3.83 1df3A4 SER 5 HB3 -0.10 0.03 0.18 -0.04 3.93 4.00 1df3A4 THR 6 H -0.02 0.09 -0.04 -0.55 8.28 7.77 1df3A4 THR 6 HA 0.03 0.30 0.86 -0.75 4.39 4.83 1df3A4 THR 6 HB -0.00 0.06 -0.02 -0.04 4.32 4.32 1df3A4 THR 6 HG23 -0.01 -0.03 0.03 -0.04 1.22 1.17 1df3A4 GLY 7 H 0.04 0.31 -0.66 -0.55 8.43 7.57 1df3A4 GLY 7 HA2 0.01 0.19 0.73 -0.51 4.01 4.44 1df3A4 GLY 7 HA3 0.01 -0.07 0.13 -0.51 4.01 3.57 1df3A4 ARG 8 H 0.03 0.10 0.07 -0.55 8.46 8.11 1df3A4 ARG 8 HA 0.03 0.17 0.75 -0.75 4.34 4.54 1df3A4 ARG 8 HB2 0.03 -0.03 0.23 -0.04 1.90 2.10 1df3A4 ARG 8 HB3 0.03 0.05 0.15 -0.04 1.80 1.99 1df3A4 ARG 8 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 1df3A4 ARG 8 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1df3A4 ARG 8 HD2 0.02 0.09 -0.19 -0.04 3.22 3.10 1df3A4 ARG 8 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1df3A4 ASN 9 H 0.05 0.29 -0.24 -0.55 8.53 8.09 1df3A4 ASN 9 HA 0.06 0.01 0.29 -0.75 4.76 4.36 1df3A4 ASN 9 HB2 0.05 0.09 -0.17 -0.04 2.88 2.81 1df3A4 ASN 9 HB3 0.04 -0.01 0.01 -0.04 2.79 2.78 1df3A4 ASN 9 HD21 0.03 -0.12 -0.10 -0.04 7.03 6.80 1df3A4 ASN 9 HD22 0.02 0.02 0.00 -0.04 7.74 7.75 1df3A4 PHE 10 H 0.17 0.15 0.03 -0.55 8.34 8.13 1df3A4 PHE 10 HA 0.07 0.13 0.60 -0.75 4.62 4.67 1df3A4 PHE 10 HB2 0.04 0.10 -0.28 -0.04 3.15 2.97 1df3A4 PHE 10 HB3 0.01 0.15 0.15 -0.04 3.06 3.33 1df3A4 PHE 10 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 1df3A4 PHE 10 HE2 0.11 -0.00 -0.13 -0.04 7.38 7.33 1df3A4 PHE 10 HZ 0.03 0.02 -0.11 -0.04 7.32 7.21 1df3A4 ASN 11 H 0.02 0.28 0.11 -0.55 8.53 8.40 1df3A4 ASN 11 HA -0.26 0.10 0.74 -0.75 4.76 4.58 1df3A4 ASN 11 HB2 -0.12 0.10 0.05 -0.04 2.88 2.86 1df3A4 ASN 11 HB3 -0.22 0.03 0.15 -0.04 2.79 2.70 1df3A4 ASN 11 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.90 1df3A4 ASN 11 HD22 -0.10 0.05 -0.00 -0.04 7.74 7.65 1df3A4 VAL 12 H -0.47 0.26 0.06 -0.55 8.24 7.54 1df3A4 VAL 12 HA -0.55 0.10 0.37 -0.75 4.13 3.29 1df3A4 VAL 12 HB -0.07 0.04 -0.10 -0.04 2.12 1.95 1df3A4 VAL 12 HG13 -0.17 0.03 -0.05 -0.04 0.97 0.74 1df3A4 VAL 12 HG23 -0.11 0.04 0.01 -0.04 0.95 0.85 1df3A4 GLU 13 H -0.16 0.09 -0.15 -0.55 8.60 7.84 1df3A4 GLU 13 HA -0.06 0.09 0.32 -0.75 4.29 3.89 1df3A4 GLU 13 HB2 -0.09 -0.00 0.00 -0.04 2.09 1.96 1df3A4 GLU 13 HB3 -0.07 0.07 0.05 -0.04 1.99 2.00 1df3A4 GLU 13 HG2 -0.07 0.05 -0.04 -0.04 2.34 2.24 1df3A4 GLU 13 HG3 -0.08 -0.06 -0.01 -0.04 2.34 2.16 1df3A4 LYS 14 H -0.15 0.12 -0.49 -0.55 8.42 7.35 1df3A4 LYS 14 HA -0.07 0.12 0.61 -0.75 4.32 4.22 1df3A4 LYS 14 HB2 -0.43 0.16 0.07 -0.04 1.87 1.62 1df3A4 LYS 14 HB3 -0.55 0.05 0.06 -0.04 1.79 1.30 1df3A4 LYS 14 HG2 -0.24 0.03 0.04 -0.04 1.46 1.24 1df3A4 LYS 14 HG3 -0.26 -0.12 -0.00 -0.04 1.46 1.04 1df3A4 LYS 14 HD2 -0.95 0.01 0.07 -0.04 1.69 0.78 1df3A4 LYS 14 HD3 -0.87 0.06 0.05 -0.04 1.68 0.88 1df3A4 LYS 14 HE2 -0.16 -0.00 0.02 -0.04 2.99 2.81 1df3A4 LYS 14 HE3 -0.18 -0.07 0.02 -0.04 2.99 2.72 1df3A4 ILE 15 H 0.08 0.36 -0.26 -0.55 8.25 7.88 1df3A4 ILE 15 HA 0.61 0.15 0.58 -0.75 4.18 4.76 1df3A4 ILE 15 HB -0.11 -0.03 0.05 -0.04 1.89 1.75 1df3A4 ILE 15 HG12 0.28 0.02 0.04 -0.04 1.49 1.78 1df3A4 ILE 15 HG13 0.09 0.07 -0.06 -0.04 1.21 1.27 1df3A4 ILE 15 HG23 0.29 -0.01 -0.12 -0.04 0.93 1.05 1df3A4 ILE 15 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.77 1df3A4 ASN 16 H 0.14 0.20 -0.77 -0.55 8.53 7.56 1df3A4 ASN 16 HA 0.09 0.21 0.74 -0.75 4.76 5.05 1df3A4 ASN 16 HB2 -0.02 -0.08 0.03 -0.04 2.88 2.77 1df3A4 ASN 16 HB3 -0.00 0.16 0.19 -0.04 2.79 3.10 1df3A4 ASN 16 HD21 -0.05 0.05 0.04 -0.04 7.03 7.02 1df3A4 ASN 16 HD22 -0.12 -0.05 0.01 -0.04 7.74 7.54 1df3A4 GLY 17 H 0.16 0.48 0.21 -0.55 8.43 8.74 1df3A4 GLY 17 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 1df3A4 GLY 17 HA3 -0.06 0.14 0.73 -0.51 4.01 4.31 1df3A4 GLU 18 H -0.19 0.14 0.12 -0.55 8.60 8.12 1df3A4 GLU 18 HA -0.14 0.14 0.61 -0.75 4.29 4.14 1df3A4 GLU 18 HB2 -0.14 -0.01 0.19 -0.04 2.09 2.09 1df3A4 GLU 18 HB3 -0.06 0.10 0.04 -0.04 1.99 2.03 1df3A4 GLU 18 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1df3A4 GLU 18 HG3 -0.03 -0.09 0.05 -0.04 2.34 2.23 1df3A4 TRP 19 H -0.24 0.44 0.19 -0.55 7.97 7.82 1df3A4 TRP 19 HA -0.24 0.29 0.53 -0.75 4.62 4.44 1df3A4 TRP 19 HB2 -0.21 -0.09 -0.19 -0.04 3.23 2.71 1df3A4 TRP 19 HB3 -0.13 -0.07 -0.20 -0.04 3.23 2.79 1df3A4 TRP 19 HD1 -0.09 -0.03 -0.27 -0.04 7.22 6.78 1df3A4 TRP 19 HE1 -0.00 -0.04 -0.51 -0.04 10.20 9.60 1df3A4 TRP 19 HE3 0.05 -0.08 -0.35 -0.04 7.59 7.17 1df3A4 TRP 19 HZ2 0.07 0.01 -0.16 -0.04 7.44 7.33 1df3A4 TRP 19 HZ3 0.07 -0.09 -0.55 -0.04 7.13 6.52 1df3A4 TRP 19 HH2 0.00 0.06 -0.28 -0.04 7.19 6.93 1df3A4 HIS 20 H 0.24 0.33 0.14 -0.55 8.41 8.58 1df3A4 HIS 20 HA 0.17 0.40 0.77 -0.75 4.63 5.22 1df3A4 HIS 20 HB2 0.13 0.03 -0.20 -0.04 3.26 3.18 1df3A4 HIS 20 HB3 0.12 -0.00 -0.11 -0.04 3.20 3.17 1df3A4 HIS 20 HD2 0.09 0.19 -0.00 -0.04 6.97 7.21 1df3A4 HIS 20 HE1 -0.05 0.08 -0.11 -0.04 7.75 7.63 1df3A4 THR 21 H 0.29 0.19 0.20 -0.55 8.28 8.40 1df3A4 THR 21 HA -0.02 0.07 0.55 -0.75 4.39 4.24 1df3A4 THR 21 HB 0.10 -0.00 0.25 -0.04 4.32 4.63 1df3A4 THR 21 HG23 -0.13 0.02 -0.09 -0.04 1.22 0.97 1df3A4 ILE 22 H -0.15 0.45 0.40 -0.55 8.25 8.40 1df3A4 ILE 22 HA 0.00 0.15 0.60 -0.75 4.18 4.18 1df3A4 ILE 22 HB -0.14 -0.03 0.00 -0.04 1.89 1.68 1df3A4 ILE 22 HG12 0.07 0.10 -0.06 -0.04 1.49 1.57 1df3A4 ILE 22 HG13 0.08 -0.08 -0.34 -0.04 1.21 0.83 1df3A4 ILE 22 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1df3A4 ILE 22 HD13 0.15 -0.02 -0.28 -0.04 0.88 0.69 1df3A4 ILE 23 H -0.37 0.42 0.25 -0.55 8.25 8.01 1df3A4 ILE 23 HA -0.17 0.07 0.84 -0.75 4.18 4.16 1df3A4 ILE 23 HB -0.76 -0.08 0.11 -0.04 1.89 1.12 1df3A4 ILE 23 HG12 -0.08 0.05 0.05 -0.04 1.49 1.47 1df3A4 ILE 23 HG13 -0.15 -0.09 -0.39 -0.04 1.21 0.54 1df3A4 ILE 23 HG23 0.04 0.03 -0.26 -0.04 0.93 0.70 1df3A4 ILE 23 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 1df3A4 LEU 24 H -0.13 0.45 0.23 -0.55 8.37 8.38 1df3A4 LEU 24 HA -0.13 0.09 0.93 -0.75 4.35 4.49 1df3A4 LEU 24 HB2 -0.15 -0.05 -0.05 -0.04 1.64 1.34 1df3A4 LEU 24 HB3 -0.09 0.05 0.14 -0.04 1.64 1.70 1df3A4 LEU 24 HG -0.00 -0.01 -0.09 -0.04 1.64 1.49 1df3A4 LEU 24 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1df3A4 LEU 24 HD23 -0.03 0.05 0.04 -0.04 0.89 0.91 1df3A4 ALA 25 H 0.11 0.41 0.21 -0.55 8.40 8.58 1df3A4 ALA 25 HA 0.06 0.12 0.77 -0.75 4.34 4.54 1df3A4 ALA 25 HB3 0.19 0.03 -0.03 -0.04 1.41 1.57 1df3A4 SER 26 H 0.02 0.25 0.14 -0.55 8.46 8.32 1df3A4 SER 26 HA 0.06 0.18 0.92 -0.75 4.49 4.88 1df3A4 SER 26 HB2 -0.01 0.10 -0.08 -0.04 3.95 3.91 1df3A4 SER 26 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.87 1df3A4 ASP 27 H 0.09 0.41 0.17 -0.55 8.40 8.53 1df3A4 ASP 27 HA 0.03 0.09 0.57 -0.75 4.63 4.57 1df3A4 ASP 27 HB2 0.09 0.22 0.27 -0.04 2.71 3.25 1df3A4 ASP 27 HB3 0.13 -0.20 0.23 -0.04 2.70 2.82 1df3A4 LYS 28 H -0.05 0.04 -0.06 -0.55 8.42 7.80 1df3A4 LYS 28 HA -0.04 0.20 0.60 -0.75 4.32 4.32 1df3A4 LYS 28 HB2 -0.41 -0.06 0.03 -0.04 1.87 1.38 1df3A4 LYS 28 HB3 -0.17 0.01 0.08 -0.04 1.79 1.67 1df3A4 LYS 28 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.38 1df3A4 LYS 28 HG3 -0.06 0.05 -0.03 -0.04 1.46 1.38 1df3A4 LYS 28 HD2 -0.02 0.00 0.02 -0.04 1.69 1.66 1df3A4 LYS 28 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 1df3A4 LYS 28 HE2 0.07 0.02 -0.11 -0.04 2.99 2.93 1df3A4 LYS 28 HE3 0.08 0.03 -0.10 -0.04 2.99 2.96 1df3A4 ARG 29 H -0.07 0.09 -0.60 -0.55 8.46 7.32 1df3A4 ARG 29 HA -0.03 0.09 0.34 -0.75 4.34 3.98 1df3A4 ARG 29 HB2 -0.03 0.10 0.09 -0.04 1.90 2.03 1df3A4 ARG 29 HB3 -0.02 0.01 0.01 -0.04 1.80 1.75 1df3A4 ARG 29 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1df3A4 ARG 29 HG3 -0.01 0.10 -0.06 -0.04 1.67 1.65 1df3A4 ARG 29 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1df3A4 ARG 29 HD3 -0.02 0.01 -0.28 -0.04 3.22 2.89 1df3A4 GLU 30 H -0.07 0.58 0.04 -0.55 8.60 8.60 1df3A4 GLU 30 HA -0.03 0.09 0.29 -0.75 4.29 3.89 1df3A4 GLU 30 HB2 -0.04 0.11 0.03 -0.04 2.09 2.15 1df3A4 GLU 30 HB3 -0.04 0.04 0.10 -0.04 1.99 2.05 1df3A4 GLU 30 HG2 -0.10 0.04 -0.02 -0.04 2.34 2.22 1df3A4 GLU 30 HG3 -0.10 -0.05 -0.15 -0.04 2.34 2.00 1df3A4 LYS 31 H -0.13 0.02 -0.49 -0.55 8.42 7.26 1df3A4 LYS 31 HA 0.00 -0.04 0.37 -0.75 4.32 3.89 1df3A4 LYS 31 HB2 -0.11 -0.01 -0.08 -0.04 1.87 1.63 1df3A4 LYS 31 HB3 0.16 -0.02 -0.04 -0.04 1.79 1.85 1df3A4 LYS 31 HG2 -0.52 -0.08 -0.10 -0.04 1.46 0.73 1df3A4 LYS 31 HG3 -1.03 0.05 -0.05 -0.04 1.46 0.38 1df3A4 LYS 31 HD2 -0.13 -0.00 -0.09 -0.04 1.69 1.42 1df3A4 LYS 31 HD3 -0.37 0.07 -0.04 -0.04 1.68 1.30 1df3A4 LYS 31 HE2 0.39 0.09 -0.02 -0.04 2.99 3.41 1df3A4 LYS 31 HE3 0.18 -0.18 0.03 -0.04 2.99 2.98 1df3A4 ILE 32 H -0.03 0.09 -0.24 -0.55 8.25 7.53 1df3A4 ILE 32 HA 0.00 0.19 0.39 -0.75 4.18 4.01 1df3A4 ILE 32 HB -0.02 0.04 0.04 -0.04 1.89 1.90 1df3A4 ILE 32 HG12 -0.02 -0.18 0.08 -0.04 1.49 1.33 1df3A4 ILE 32 HG13 -0.01 0.14 0.02 -0.04 1.21 1.32 1df3A4 ILE 32 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 1df3A4 ILE 32 HD13 0.00 0.00 0.15 -0.04 0.88 0.99 1df3A4 GLU 33 H -0.02 0.12 -0.25 -0.55 8.60 7.90 1df3A4 GLU 33 HA -0.00 0.05 0.36 -0.75 4.29 3.94 1df3A4 GLU 33 HB2 -0.01 0.08 -0.05 -0.04 2.09 2.07 1df3A4 GLU 33 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 1df3A4 GLU 33 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1df3A4 GLU 33 HG3 -0.01 0.11 -0.04 -0.04 2.34 2.36 1df3A4 ASP 34 H 0.01 0.06 0.08 -0.55 8.40 8.01 1df3A4 ASP 34 HA 0.02 0.00 0.48 -0.75 4.63 4.38 1df3A4 ASP 34 HB2 0.02 0.01 0.15 -0.04 2.71 2.84 1df3A4 ASP 34 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1df3A4 ASN 35 H 0.02 0.09 0.18 -0.55 8.53 8.28 1df3A4 ASN 35 HA 0.01 0.01 0.33 -0.75 4.76 4.35 1df3A4 ASN 35 HB2 0.01 -0.07 -0.02 -0.04 2.88 2.76 1df3A4 ASN 35 HB3 0.00 0.13 0.21 -0.04 2.79 3.09 1df3A4 ASN 35 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 1df3A4 ASN 35 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1df3A4 GLY 36 H 0.01 0.14 -0.01 -0.55 8.43 8.02 1df3A4 GLY 36 HA2 -0.00 0.01 0.74 -0.51 4.01 4.25 1df3A4 GLY 36 HA3 0.01 0.30 0.14 -0.51 4.01 3.94 1df3A4 ASN 37 H 0.01 0.11 0.10 -0.55 8.53 8.21 1df3A4 ASN 37 HA 0.01 0.10 0.39 -0.75 4.76 4.51 1df3A4 ASN 37 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 1df3A4 ASN 37 HB3 -0.16 0.01 -0.04 -0.04 2.79 2.56 1df3A4 ASN 37 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.91 1df3A4 ASN 37 HD22 -0.09 0.00 -0.04 -0.04 7.74 7.58 1df3A4 PHE 38 H 0.19 0.11 -0.12 -0.55 8.34 7.96 1df3A4 PHE 38 HA -0.06 0.14 0.55 -0.75 4.62 4.49 1df3A4 PHE 38 HB2 0.04 -0.10 -0.09 -0.04 3.15 2.96 1df3A4 PHE 38 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.03 1df3A4 PHE 38 HD2 0.05 -0.04 -0.08 -0.04 7.28 7.17 1df3A4 PHE 38 HE2 0.15 0.04 -0.07 -0.04 7.38 7.45 1df3A4 PHE 38 HZ 0.16 0.10 -0.06 -0.04 7.32 7.48 1df3A4 ARG 39 H -0.00 0.30 -0.73 -0.55 8.46 7.47 1df3A4 ARG 39 HA -0.09 0.08 0.78 -0.75 4.34 4.36 1df3A4 ARG 39 HB2 -0.01 0.15 -0.05 -0.04 1.90 1.94 1df3A4 ARG 39 HB3 -0.00 0.09 0.17 -0.04 1.80 2.02 1df3A4 ARG 39 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.53 1df3A4 ARG 39 HG3 -0.09 0.00 0.02 -0.04 1.67 1.57 1df3A4 ARG 39 HD2 0.05 -0.10 -0.05 -0.04 3.22 3.08 1df3A4 ARG 39 HD3 0.01 0.17 -0.29 -0.04 3.22 3.07 1df3A4 LEU 40 H -0.18 0.27 -0.10 -0.55 8.37 7.81 1df3A4 LEU 40 HA -0.05 0.16 0.64 -0.75 4.35 4.34 1df3A4 LEU 40 HB2 -0.41 -0.01 -0.12 -0.04 1.64 1.06 1df3A4 LEU 40 HB3 -0.56 -0.06 -0.19 -0.04 1.64 0.79 1df3A4 LEU 40 HG -0.22 -0.04 -0.55 -0.04 1.64 0.79 1df3A4 LEU 40 HD13 -0.68 -0.00 -0.11 -0.04 0.93 0.10 1df3A4 LEU 40 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.53 1df3A4 PHE 41 H 0.17 0.52 0.19 -0.55 8.34 8.66 1df3A4 PHE 41 HA 0.09 0.06 0.79 -0.75 4.62 4.80 1df3A4 PHE 41 HB2 -0.34 0.15 0.24 -0.04 3.15 3.16 1df3A4 PHE 41 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.95 1df3A4 PHE 41 HD2 0.06 0.10 0.11 -0.04 7.28 7.51 1df3A4 PHE 41 HE2 0.04 0.03 0.03 -0.04 7.38 7.45 1df3A4 PHE 41 HZ 0.04 -0.10 -0.09 -0.04 7.32 7.12 1df3A4 LEU 42 H 0.27 0.08 0.18 -0.55 8.37 8.35 1df3A4 LEU 42 HA -0.21 0.01 0.38 -0.75 4.35 3.78 1df3A4 LEU 42 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.38 1df3A4 LEU 42 HB3 0.12 -0.13 -0.11 -0.04 1.64 1.48 1df3A4 LEU 42 HG -0.21 0.21 -0.42 -0.04 1.64 1.18 1df3A4 LEU 42 HD13 -1.16 0.02 -0.33 -0.04 0.93 -0.58 1df3A4 LEU 42 HD23 -0.43 -0.04 -0.37 -0.04 0.89 0.01 1df3A4 GLU 43 H -0.07 0.43 0.41 -0.55 8.60 8.83 1df3A4 GLU 43 HA 0.19 0.09 0.85 -0.75 4.29 4.66 1df3A4 GLU 43 HB2 0.34 -0.01 0.05 -0.04 2.09 2.43 1df3A4 GLU 43 HB3 0.12 0.07 0.18 -0.04 1.99 2.32 1df3A4 GLU 43 HG2 0.10 -0.02 -0.13 -0.04 2.34 2.25 1df3A4 GLU 43 HG3 0.17 -0.02 0.03 -0.04 2.34 2.48 1df3A4 GLN 44 H -0.05 0.36 0.31 -0.55 8.47 8.54 1df3A4 GLN 44 HA 0.01 0.09 0.84 -0.75 4.36 4.56 1df3A4 GLN 44 HB2 0.05 0.10 -0.07 -0.04 2.15 2.19 1df3A4 GLN 44 HB3 0.02 0.05 -0.23 -0.04 2.02 1.82 1df3A4 GLN 44 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.33 1df3A4 GLN 44 HG3 0.04 -0.06 -0.13 -0.04 2.39 2.20 1df3A4 GLN 44 HE21 0.13 0.00 -0.19 -0.04 6.97 6.88 1df3A4 GLN 44 HE22 0.12 -0.01 -0.09 -0.04 7.69 7.68 1df3A4 ILE 45 H 0.19 0.64 0.22 -0.55 8.25 8.75 1df3A4 ILE 45 HA -0.06 0.12 0.87 -0.75 4.18 4.34 1df3A4 ILE 45 HB 0.08 0.19 0.13 -0.04 1.89 2.25 1df3A4 ILE 45 HG12 -0.30 -0.04 -0.15 -0.04 1.49 0.96 1df3A4 ILE 45 HG13 -0.13 -0.05 -0.25 -0.04 1.21 0.74 1df3A4 ILE 45 HG23 -0.10 -0.04 -0.26 -0.04 0.93 0.49 1df3A4 ILE 45 HD13 -0.72 -0.00 -0.15 -0.04 0.88 -0.03 1df3A4 HIS 46 H 0.06 0.65 0.20 -0.55 8.41 8.77 1df3A4 HIS 46 HA 0.01 0.07 0.75 -0.75 4.63 4.71 1df3A4 HIS 46 HB2 -0.01 0.01 0.06 -0.04 3.26 3.27 1df3A4 HIS 46 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 1df3A4 HIS 46 HD2 -0.01 -0.07 -0.34 -0.04 6.97 6.51 1df3A4 HIS 46 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1df3A4 VAL 47 H -0.29 0.19 0.08 -0.55 8.24 7.67 1df3A4 VAL 47 HA -0.04 0.10 0.59 -0.75 4.13 4.02 1df3A4 VAL 47 HB -0.11 -0.01 0.04 -0.04 2.12 1.99 1df3A4 VAL 47 HG13 -0.04 -0.04 -0.44 -0.04 0.97 0.41 1df3A4 VAL 47 HG23 -0.01 0.06 -0.33 -0.04 0.95 0.62 1df3A4 LEU 48 H 0.02 0.44 0.30 -0.55 8.37 8.58 1df3A4 LEU 48 HA 0.03 0.12 0.74 -0.75 4.35 4.48 1df3A4 LEU 48 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 1df3A4 LEU 48 HB3 0.06 -0.09 0.07 -0.04 1.64 1.64 1df3A4 LEU 48 HG 0.18 0.02 -0.09 -0.04 1.64 1.71 1df3A4 LEU 48 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1df3A4 LEU 48 HD23 0.13 0.02 -0.03 -0.04 0.89 0.97 1df3A4 GLU 49 H 0.02 0.16 0.07 -0.55 8.60 8.31 1df3A4 GLU 49 HA 0.01 0.06 0.19 -0.75 4.29 3.78 1df3A4 GLU 49 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1df3A4 GLU 49 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 1df3A4 GLU 49 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.22 1df3A4 GLU 49 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1df3A4 LYS 50 H 0.05 0.05 -0.07 -0.55 8.42 7.89 1df3A4 LYS 50 HA 0.08 0.18 0.77 -0.75 4.32 4.60 1df3A4 LYS 50 HB2 0.05 0.02 0.19 -0.04 1.87 2.09 1df3A4 LYS 50 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1df3A4 LYS 50 HG2 0.04 -0.06 0.01 -0.04 1.46 1.41 1df3A4 LYS 50 HG3 0.06 0.02 -0.10 -0.04 1.46 1.40 1df3A4 LYS 50 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1df3A4 LYS 50 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1df3A4 LYS 50 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 1df3A4 LYS 50 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1df3A4 SER 51 H 0.12 0.29 -0.39 -0.55 8.46 7.93 1df3A4 SER 51 HA 0.21 0.34 0.77 -0.75 4.49 5.06 1df3A4 SER 51 HB2 0.04 -0.01 -0.23 -0.04 3.95 3.71 1df3A4 SER 51 HB3 0.09 0.03 -0.23 -0.04 3.93 3.78 1df3A4 LEU 52 H -0.25 0.57 0.19 -0.55 8.37 8.33 1df3A4 LEU 52 HA -0.14 0.13 0.77 -0.75 4.35 4.35 1df3A4 LEU 52 HB2 -1.17 0.01 0.04 -0.04 1.64 0.48 1df3A4 LEU 52 HB3 -0.40 -0.04 0.13 -0.04 1.64 1.29 1df3A4 LEU 52 HG -0.14 0.03 -0.15 -0.04 1.64 1.34 1df3A4 LEU 52 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 1df3A4 LEU 52 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 1df3A4 VAL 53 H -0.03 0.54 0.25 -0.55 8.24 8.45 1df3A4 VAL 53 HA -0.06 0.19 0.58 -0.75 4.13 4.08 1df3A4 VAL 53 HB 0.08 0.05 0.20 -0.04 2.12 2.40 1df3A4 VAL 53 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.70 1df3A4 VAL 53 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1df3A4 LEU 54 H -0.13 0.65 0.26 -0.55 8.37 8.60 1df3A4 LEU 54 HA -0.23 0.14 0.71 -0.75 4.35 4.22 1df3A4 LEU 54 HB2 -0.12 -0.03 0.19 -0.04 1.64 1.63 1df3A4 LEU 54 HB3 -0.67 0.01 -0.05 -0.04 1.64 0.89 1df3A4 LEU 54 HG -0.29 -0.02 -0.17 -0.04 1.64 1.12 1df3A4 LEU 54 HD13 -0.52 0.05 -0.03 -0.04 0.93 0.40 1df3A4 LEU 54 HD23 -0.41 -0.00 -0.13 -0.04 0.89 0.30 1df3A4 LYS 55 H -0.13 0.65 0.38 -0.55 8.42 8.76 1df3A4 LYS 55 HA 0.00 0.03 0.61 -0.75 4.32 4.21 1df3A4 LYS 55 HB2 -0.01 0.01 0.27 -0.04 1.87 2.10 1df3A4 LYS 55 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1df3A4 LYS 55 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 1df3A4 LYS 55 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.34 1df3A4 LYS 55 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 1df3A4 LYS 55 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1df3A4 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1df3A4 LYS 55 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1df3A4 PHE 56 H 0.16 0.50 0.31 -0.55 8.34 8.76 1df3A4 PHE 56 HA -0.05 0.09 0.64 -0.75 4.62 4.54 1df3A4 PHE 56 HB2 -0.09 0.19 0.10 -0.04 3.15 3.31 1df3A4 PHE 56 HB3 -0.06 -0.09 -0.04 -0.04 3.06 2.83 1df3A4 PHE 56 HD2 -0.08 0.06 -0.31 -0.04 7.28 6.90 1df3A4 PHE 56 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 1df3A4 PHE 56 HZ -0.09 -0.01 -0.14 -0.04 7.32 7.04 1df3A4 HIS 57 H 0.09 0.25 0.15 -0.55 8.41 8.36 1df3A4 HIS 57 HA 0.10 0.09 0.55 -0.75 4.63 4.62 1df3A4 HIS 57 HB2 0.08 0.04 -0.24 -0.04 3.26 3.10 1df3A4 HIS 57 HB3 0.08 0.01 -0.07 -0.04 3.20 3.19 1df3A4 HIS 57 HD2 0.07 0.07 -0.15 -0.04 6.97 6.92 1df3A4 HIS 57 HE1 0.10 -0.01 -0.16 -0.04 7.75 7.64 1df3A4 THR 58 H 0.16 0.49 0.29 -0.55 8.28 8.67 1df3A4 THR 58 HA 0.26 0.15 0.92 -0.75 4.39 4.97 1df3A4 THR 58 HB 0.06 0.07 0.15 -0.04 4.32 4.55 1df3A4 THR 58 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 1df3A4 VAL 59 H 0.19 0.20 0.16 -0.55 8.24 8.25 1df3A4 VAL 59 HA 0.07 0.23 0.81 -0.75 4.13 4.48 1df3A4 VAL 59 HB 0.08 0.04 0.12 -0.04 2.12 2.32 1df3A4 VAL 59 HG13 0.02 -0.05 -0.26 -0.04 0.97 0.63 1df3A4 VAL 59 HG23 0.02 0.02 -0.15 -0.04 0.95 0.79 1df3A4 ARG 60 H 0.04 0.60 0.13 -0.55 8.46 8.68 1df3A4 ARG 60 HA 0.04 0.12 0.78 -0.75 4.34 4.52 1df3A4 ARG 60 HB2 0.04 0.03 -0.02 -0.04 1.90 1.90 1df3A4 ARG 60 HB3 0.03 0.03 0.20 -0.04 1.80 2.01 1df3A4 ARG 60 HG2 0.02 0.00 -0.02 -0.04 1.67 1.62 1df3A4 ARG 60 HG3 0.02 0.00 0.02 -0.04 1.67 1.68 1df3A4 ARG 60 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1df3A4 ARG 60 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 1df3A4 ASP 61 H 0.03 0.25 -0.03 -0.55 8.40 8.10 1df3A4 ASP 61 HA 0.02 0.03 0.33 -0.75 4.63 4.25 1df3A4 ASP 61 HB2 0.01 0.12 0.09 -0.04 2.71 2.88 1df3A4 ASP 61 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1df3A4 GLU 62 H 0.01 0.10 -0.13 -0.55 8.60 8.03 1df3A4 GLU 62 HA -0.00 0.03 0.25 -0.75 4.29 3.81 1df3A4 GLU 62 HB2 -0.00 0.14 0.09 -0.04 2.09 2.28 1df3A4 GLU 62 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1df3A4 GLU 62 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.18 1df3A4 GLU 62 HG3 0.00 0.00 -0.38 -0.04 2.34 1.92 1df3A4 GLU 63 H 0.01 0.25 -0.85 -0.55 8.60 7.45 1df3A4 GLU 63 HA -0.01 0.09 0.55 -0.75 4.29 4.17 1df3A4 GLU 63 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 1df3A4 GLU 63 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1df3A4 GLU 63 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1df3A4 GLU 63 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1df3A4 CYS 64 H -0.02 0.18 0.12 -0.55 8.50 8.23 1df3A4 CYS 64 HA 0.00 0.12 0.38 -0.75 4.58 4.32 1df3A4 CYS 64 HB2 -0.08 0.04 0.06 -0.04 2.97 2.95 1df3A4 CYS 64 HB3 -0.09 -0.02 0.18 -0.04 2.97 2.99 1df3A4 SER 65 H 0.06 0.52 0.37 -0.55 8.46 8.86 1df3A4 SER 65 HA 0.03 0.04 0.59 -0.75 4.49 4.40 1df3A4 SER 65 HB2 0.05 0.05 0.17 -0.04 3.95 4.18 1df3A4 SER 65 HB3 0.03 -0.01 0.00 -0.04 3.93 3.92 1df3A4 GLU 66 H 0.04 0.12 0.21 -0.55 8.60 8.42 1df3A4 GLU 66 HA 0.15 0.19 0.62 -0.75 4.29 4.49 1df3A4 GLU 66 HB2 0.09 0.08 0.04 -0.04 2.09 2.25 1df3A4 GLU 66 HB3 0.06 0.02 0.04 -0.04 1.99 2.08 1df3A4 GLU 66 HG2 0.02 -0.02 0.14 -0.04 2.34 2.44 1df3A4 GLU 66 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 1df3A4 LEU 67 H 0.11 0.55 0.05 -0.55 8.37 8.53 1df3A4 LEU 67 HA -0.00 0.12 0.80 -0.75 4.35 4.52 1df3A4 LEU 67 HB2 -0.01 0.04 -0.12 -0.04 1.64 1.51 1df3A4 LEU 67 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.52 1df3A4 LEU 67 HG -0.06 0.02 -0.03 -0.04 1.64 1.53 1df3A4 LEU 67 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.64 1df3A4 LEU 67 HD23 -0.29 -0.00 -0.27 -0.04 0.89 0.29 1df3A4 SER 68 H -0.00 0.19 0.06 -0.55 8.46 8.16 1df3A4 SER 68 HA 0.01 0.13 0.60 -0.75 4.49 4.48 1df3A4 SER 68 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.90 1df3A4 SER 68 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 1df3A4 MET 69 H 0.02 0.67 0.24 -0.55 8.47 8.85 1df3A4 MET 69 HA -0.09 0.08 0.57 -0.75 4.52 4.33 1df3A4 MET 69 HB2 -0.00 -0.01 0.25 -0.04 2.15 2.35 1df3A4 MET 69 HB3 -0.12 -0.03 -0.02 -0.04 2.03 1.81 1df3A4 MET 69 HG2 -0.03 0.11 -0.05 -0.04 2.63 2.62 1df3A4 MET 69 HG3 -0.17 -0.02 -0.04 -0.04 2.56 2.29 1df3A4 MET 69 HE3 -1.24 0.01 -0.11 -0.04 2.10 0.71 1df3A4 VAL 70 H -0.04 0.24 0.13 -0.55 8.24 8.02 1df3A4 VAL 70 HA -0.04 0.10 0.52 -0.75 4.13 3.95 1df3A4 VAL 70 HB 0.00 0.01 0.15 -0.04 2.12 2.24 1df3A4 VAL 70 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1df3A4 VAL 70 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 1df3A4 ALA 71 H -0.10 0.60 0.17 -0.55 8.40 8.52 1df3A4 ALA 71 HA -0.00 0.15 0.42 -0.75 4.34 4.16 1df3A4 ALA 71 HB3 -0.14 -0.03 0.08 -0.04 1.41 1.27 1df3A4 ASP 72 H 0.09 0.44 0.26 -0.55 8.40 8.64 1df3A4 ASP 72 HA 0.17 0.11 0.65 -0.75 4.63 4.81 1df3A4 ASP 72 HB2 0.11 0.05 0.04 -0.04 2.71 2.87 1df3A4 ASP 72 HB3 0.09 -0.03 0.07 -0.04 2.70 2.79 1df3A4 LYS 73 H 0.15 0.28 0.25 -0.55 8.42 8.55 1df3A4 LYS 73 HA -0.02 0.09 0.68 -0.75 4.32 4.32 1df3A4 LYS 73 HB2 0.02 -0.01 0.23 -0.04 1.87 2.06 1df3A4 LYS 73 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 1df3A4 LYS 73 HG2 -0.14 0.08 0.04 -0.04 1.46 1.39 1df3A4 LYS 73 HG3 -0.12 -0.04 0.07 -0.04 1.46 1.33 1df3A4 LYS 73 HD2 -0.26 0.13 0.05 -0.04 1.69 1.56 1df3A4 LYS 73 HD3 -0.81 0.02 -0.15 -0.04 1.68 0.71 1df3A4 LYS 73 HE2 -0.56 -0.19 0.00 -0.04 2.99 2.21 1df3A4 LYS 73 HE3 -0.69 0.07 -0.03 -0.04 2.99 2.31 1df3A4 THR 74 H 0.06 0.34 0.28 -0.55 8.28 8.41 1df3A4 THR 74 HA 0.12 0.11 0.42 -0.75 4.39 4.29 1df3A4 THR 74 HB 0.19 0.05 -0.09 -0.04 4.32 4.42 1df3A4 THR 74 HG23 0.10 0.00 -0.16 -0.04 1.22 1.11 1df3A4 GLU 75 H 0.03 0.11 0.03 -0.55 8.60 8.22 1df3A4 GLU 75 HA 0.02 0.20 0.80 -0.75 4.29 4.55 1df3A4 GLU 75 HB2 0.03 -0.10 0.09 -0.04 2.09 2.06 1df3A4 GLU 75 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 1df3A4 GLU 75 HG2 0.03 0.11 -0.11 -0.04 2.34 2.33 1df3A4 GLU 75 HG3 0.07 -0.06 -0.34 -0.04 2.34 1.97 1df3A4 LYS 76 H 0.00 0.04 0.08 -0.55 8.42 7.98 1df3A4 LYS 76 HA -0.01 0.16 0.48 -0.75 4.32 4.20 1df3A4 LYS 76 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 1df3A4 LYS 76 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.82 1df3A4 LYS 76 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.29 1df3A4 LYS 76 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 1df3A4 LYS 76 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1df3A4 LYS 76 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 1df3A4 LYS 76 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1df3A4 LYS 76 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1df3A4 ALA 77 H -0.02 0.15 0.11 -0.55 8.40 8.09 1df3A4 ALA 77 HA -0.06 0.04 0.61 -0.75 4.34 4.18 1df3A4 ALA 77 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1df3A4 GLY 78 H -0.09 0.12 0.16 -0.55 8.43 8.08 1df3A4 GLY 78 HA2 0.08 0.04 0.15 -0.51 4.01 3.77 1df3A4 GLY 78 HA3 0.03 0.19 0.35 -0.51 4.01 4.07 1df3A4 GLU 79 H -0.17 0.19 -0.00 -0.55 8.60 8.07 1df3A4 GLU 79 HA -0.03 0.08 0.75 -0.75 4.29 4.34 1df3A4 GLU 79 HB2 -0.02 0.06 -0.39 -0.04 2.09 1.70 1df3A4 GLU 79 HB3 -0.03 -0.08 0.10 -0.04 1.99 1.94 1df3A4 GLU 79 HG2 0.02 0.08 -0.11 -0.04 2.34 2.29 1df3A4 GLU 79 HG3 0.00 0.07 -0.00 -0.04 2.34 2.37 1df3A4 TYR 80 H 0.10 0.21 0.18 -0.55 8.29 8.23 1df3A4 TYR 80 HA 0.08 0.19 0.75 -0.75 4.56 4.82 1df3A4 TYR 80 HB2 0.15 0.18 0.13 -0.04 3.06 3.48 1df3A4 TYR 80 HB3 0.25 -0.06 0.01 -0.04 2.98 3.13 1df3A4 TYR 80 HD2 0.09 0.02 -0.26 -0.04 7.15 6.96 1df3A4 TYR 80 HE2 0.12 0.02 -0.25 -0.04 6.85 6.71 1df3A4 SER 81 H 0.25 0.41 0.12 -0.55 8.46 8.70 1df3A4 SER 81 HA 0.00 -0.07 0.77 -0.75 4.49 4.43 1df3A4 SER 81 HB2 -0.06 0.01 -0.11 -0.04 3.95 3.75 1df3A4 SER 81 HB3 -0.04 0.01 -0.00 -0.04 3.93 3.85 1df3A4 VAL 82 H -0.05 0.44 0.30 -0.55 8.24 8.37 1df3A4 VAL 82 HA -0.03 0.22 0.85 -0.75 4.13 4.42 1df3A4 VAL 82 HB -0.02 0.01 0.04 -0.04 2.12 2.12 1df3A4 VAL 82 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.71 1df3A4 VAL 82 HG23 -0.19 -0.00 -0.22 -0.04 0.95 0.50 1df3A4 THR 83 H 0.03 0.24 0.10 -0.55 8.28 8.10 1df3A4 THR 83 HA 0.03 0.12 0.86 -0.75 4.39 4.64 1df3A4 THR 83 HB 0.11 0.02 0.20 -0.04 4.32 4.60 1df3A4 THR 83 HG23 0.17 -0.02 -0.08 -0.04 1.22 1.25 1df3A4 TYR 84 H 0.12 0.41 -0.08 -0.55 8.29 8.19 1df3A4 TYR 84 HA -0.03 0.05 0.64 -0.75 4.56 4.46 1df3A4 TYR 84 HB2 -0.08 0.02 -0.20 -0.04 3.06 2.76 1df3A4 TYR 84 HB3 -0.06 -0.01 -0.05 -0.04 2.98 2.81 1df3A4 TYR 84 HD2 -0.61 0.00 -0.09 -0.04 7.15 6.40 1df3A4 TYR 84 HE2 -0.48 0.01 -0.18 -0.04 6.85 6.17 1df3A4 ASP 85 H -0.27 0.12 0.04 -0.55 8.40 7.74 1df3A4 ASP 85 HA -0.12 -0.01 0.31 -0.75 4.63 4.07 1df3A4 ASP 85 HB2 -0.08 0.11 -0.03 -0.04 2.71 2.67 1df3A4 ASP 85 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 1df3A4 GLY 86 H 0.02 0.01 -0.09 -0.55 8.43 7.82 1df3A4 GLY 86 HA2 0.08 -0.01 0.38 -0.51 4.01 3.94 1df3A4 GLY 86 HA3 0.07 0.24 0.56 -0.51 4.01 4.37 1df3A4 PHE 87 H 0.16 0.32 0.18 -0.55 8.34 8.45 1df3A4 PHE 87 HA 0.03 0.08 0.65 -0.75 4.62 4.63 1df3A4 PHE 87 HB2 0.01 -0.02 0.10 -0.04 3.15 3.21 1df3A4 PHE 87 HB3 -0.00 -0.02 0.22 -0.04 3.06 3.22 1df3A4 PHE 87 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.16 1df3A4 PHE 87 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 1df3A4 PHE 87 HZ 0.04 0.03 -0.10 -0.04 7.32 7.24 1df3A4 ASN 88 H -0.26 0.45 0.30 -0.55 8.53 8.48 1df3A4 ASN 88 HA -0.17 0.26 0.77 -0.75 4.76 4.86 1df3A4 ASN 88 HB2 -0.13 -0.07 -0.26 -0.04 2.88 2.38 1df3A4 ASN 88 HB3 -0.09 0.03 -0.21 -0.04 2.79 2.47 1df3A4 ASN 88 HD21 0.24 -0.13 -0.10 -0.04 7.03 7.00 1df3A4 ASN 88 HD22 0.16 0.15 -0.00 -0.04 7.74 8.01 1df3A4 THR 89 H -0.14 0.53 0.22 -0.55 8.28 8.35 1df3A4 THR 89 HA -0.10 0.11 0.76 -0.75 4.39 4.41 1df3A4 THR 89 HB -0.01 0.04 0.07 -0.04 4.32 4.38 1df3A4 THR 89 HG23 0.10 0.01 -0.00 -0.04 1.22 1.29 1df3A4 PHE 90 H 0.10 0.23 0.25 -0.55 8.34 8.37 1df3A4 PHE 90 HA -0.05 0.20 0.72 -0.75 4.62 4.74 1df3A4 PHE 90 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 1df3A4 PHE 90 HB3 -0.02 -0.09 0.06 -0.04 3.06 2.97 1df3A4 PHE 90 HD2 -0.00 -0.03 -0.12 -0.04 7.28 7.08 1df3A4 PHE 90 HE2 -0.15 0.00 -0.13 -0.04 7.38 7.06 1df3A4 PHE 90 HZ -0.20 0.01 -0.14 -0.04 7.32 6.95 1df3A4 THR 91 H -0.19 0.73 0.32 -0.55 8.28 8.59 1df3A4 THR 91 HA -0.23 0.02 0.77 -0.75 4.39 4.19 1df3A4 THR 91 HB -0.05 0.03 0.04 -0.04 4.32 4.31 1df3A4 THR 91 HG23 -0.05 -0.01 0.08 -0.04 1.22 1.20 1df3A4 ILE 92 H -0.23 0.13 0.09 -0.55 8.25 7.69 1df3A4 ILE 92 HA -0.20 0.07 0.49 -0.75 4.18 3.79 1df3A4 ILE 92 HB -0.41 -0.04 0.09 -0.04 1.89 1.49 1df3A4 ILE 92 HG12 -0.41 0.03 -0.18 -0.04 1.49 0.89 1df3A4 ILE 92 HG13 -0.62 -0.07 -0.18 -0.04 1.21 0.30 1df3A4 ILE 92 HG23 -0.26 0.02 -0.32 -0.04 0.93 0.33 1df3A4 ILE 92 HD13 -0.18 0.01 -0.11 -0.04 0.88 0.56 1df3A4 PRO 93 HA -0.04 0.00 0.52 -0.51 4.44 4.41 1df3A4 PRO 93 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1df3A4 PRO 93 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1df3A4 PRO 93 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1df3A4 PRO 93 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 1df3A4 PRO 93 HD2 -0.01 0.10 0.40 -0.04 3.68 4.13 1df3A4 PRO 93 HD3 0.03 0.26 0.30 -0.04 3.65 4.20 1df3A4 LYS 94 H -0.03 0.38 0.00 -0.55 8.42 8.21 1df3A4 LYS 94 HA -0.06 0.20 0.55 -0.75 4.32 4.25 1df3A4 LYS 94 HB2 0.15 -0.07 0.07 -0.04 1.87 1.98 1df3A4 LYS 94 HB3 0.12 -0.03 -0.12 -0.04 1.79 1.72 1df3A4 LYS 94 HG2 0.03 0.09 -0.08 -0.04 1.46 1.45 1df3A4 LYS 94 HG3 0.04 -0.02 -0.32 -0.04 1.46 1.13 1df3A4 LYS 94 HD2 0.20 -0.03 -0.08 -0.04 1.69 1.74 1df3A4 LYS 94 HD3 0.07 0.03 -0.08 -0.04 1.68 1.67 1df3A4 LYS 94 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1df3A4 LYS 94 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1df3A4 THR 95 H -0.17 0.52 0.16 -0.55 8.28 8.24 1df3A4 THR 95 HA -0.20 0.08 0.77 -0.75 4.39 4.28 1df3A4 THR 95 HB -0.29 -0.00 -0.01 -0.04 4.32 3.98 1df3A4 THR 95 HG23 -0.09 0.05 0.01 -0.04 1.22 1.15 1df3A4 ASP 96 H -0.31 0.51 0.05 -0.55 8.40 8.09 1df3A4 ASP 96 HA -0.55 0.40 0.50 -0.75 4.63 4.23 1df3A4 ASP 96 HB2 -1.22 -0.02 -0.07 -0.04 2.71 1.36 1df3A4 ASP 96 HB3 -1.40 -0.13 0.23 -0.04 2.70 1.35 1df3A4 TYR 97 H -0.50 0.29 -0.31 -0.55 8.29 7.21 1df3A4 TYR 97 HA 0.46 0.04 0.32 -0.75 4.56 4.62 1df3A4 TYR 97 HB2 0.17 0.17 0.02 -0.04 3.06 3.38 1df3A4 TYR 97 HB3 0.25 -0.05 -0.18 -0.04 2.98 2.96 1df3A4 TYR 97 HD2 0.12 -0.04 0.01 -0.04 7.15 7.20 1df3A4 TYR 97 HE2 0.10 -0.06 0.04 -0.04 6.85 6.89 1df3A4 ASP 98 H 0.18 0.37 0.28 -0.55 8.40 8.68 1df3A4 ASP 98 HA -0.01 0.06 0.51 -0.75 4.63 4.44 1df3A4 ASP 98 HB2 0.06 0.25 -0.13 -0.04 2.71 2.86 1df3A4 ASP 98 HB3 -0.00 -0.09 -0.25 -0.04 2.70 2.32 1df3A4 ASN 99 H 0.01 0.25 0.13 -0.55 8.53 8.38 1df3A4 ASN 99 HA 0.06 0.14 0.94 -0.75 4.76 5.14 1df3A4 ASN 99 HB2 0.08 0.06 -0.03 -0.04 2.88 2.95 1df3A4 ASN 99 HB3 0.19 -0.04 0.16 -0.04 2.79 3.06 1df3A4 ASN 99 HD21 0.07 0.11 0.08 -0.04 7.03 7.24 1df3A4 ASN 99 HD22 0.09 -0.09 0.06 -0.04 7.74 7.76 1df3A4 PHE 100 H 0.01 0.10 0.29 -0.55 8.34 8.19 1df3A4 PHE 100 HA 0.27 0.30 0.98 -0.75 4.62 5.42 1df3A4 PHE 100 HB2 0.09 0.04 0.10 -0.04 3.15 3.34 1df3A4 PHE 100 HB3 0.09 -0.06 -0.06 -0.04 3.06 2.99 1df3A4 PHE 100 HD2 0.05 -0.03 -0.09 -0.04 7.28 7.17 1df3A4 PHE 100 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1df3A4 PHE 100 HZ -0.00 0.03 -0.06 -0.04 7.32 7.24 1df3A4 LEU 101 H 0.38 0.52 0.19 -0.55 8.37 8.91 1df3A4 LEU 101 HA -0.01 0.07 0.61 -0.75 4.35 4.27 1df3A4 LEU 101 HB2 -0.58 0.09 -0.26 -0.04 1.64 0.85 1df3A4 LEU 101 HB3 -0.32 -0.06 -0.09 -0.04 1.64 1.14 1df3A4 LEU 101 HG -0.30 0.04 -0.02 -0.04 1.64 1.31 1df3A4 LEU 101 HD13 -0.98 0.00 -0.14 -0.04 0.93 -0.22 1df3A4 LEU 101 HD23 -0.19 -0.01 -0.32 -0.04 0.89 0.33 1df3A4 MET 102 H 0.18 0.42 0.19 -0.55 8.47 8.72 1df3A4 MET 102 HA 0.15 0.19 0.84 -0.75 4.52 4.94 1df3A4 MET 102 HB2 0.15 0.01 0.21 -0.04 2.15 2.47 1df3A4 MET 102 HB3 0.08 0.00 0.01 -0.04 2.03 2.09 1df3A4 MET 102 HG2 0.09 0.02 -0.05 -0.04 2.63 2.65 1df3A4 MET 102 HG3 0.22 0.02 -0.02 -0.04 2.56 2.74 1df3A4 MET 102 HE3 -0.14 0.01 -0.09 -0.04 2.10 1.84 1df3A4 ALA 103 H 0.19 0.63 0.32 -0.55 8.40 9.00 1df3A4 ALA 103 HA -0.04 0.06 0.82 -0.75 4.34 4.42 1df3A4 ALA 103 HB3 0.14 0.01 -0.08 -0.04 1.41 1.44 1df3A4 HIS 104 H 0.03 0.37 0.27 -0.55 8.41 8.54 1df3A4 HIS 104 HA 0.05 0.09 0.88 -0.75 4.63 4.89 1df3A4 HIS 104 HB2 0.07 -0.05 0.05 -0.04 3.26 3.29 1df3A4 HIS 104 HB3 0.01 0.12 0.22 -0.04 3.20 3.51 1df3A4 HIS 104 HD2 0.08 -0.02 -0.10 -0.04 6.97 6.88 1df3A4 HIS 104 HE1 0.02 0.01 -0.07 -0.04 7.75 7.67 1df3A4 LEU 105 H 0.02 0.44 0.26 -0.55 8.37 8.54 1df3A4 LEU 105 HA -0.06 0.19 0.78 -0.75 4.35 4.50 1df3A4 LEU 105 HB2 0.15 -0.03 -0.14 -0.04 1.64 1.58 1df3A4 LEU 105 HB3 -0.04 0.18 0.21 -0.04 1.64 1.95 1df3A4 LEU 105 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 1df3A4 LEU 105 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 1df3A4 LEU 105 HD23 -0.40 -0.02 -0.23 -0.04 0.89 0.21 1df3A4 ILE 106 H -0.19 0.49 0.07 -0.55 8.25 8.07 1df3A4 ILE 106 HA -0.25 0.17 0.85 -0.75 4.18 4.20 1df3A4 ILE 106 HB -0.14 -0.01 0.21 -0.04 1.89 1.90 1df3A4 ILE 106 HG12 -0.38 0.01 -0.15 -0.04 1.49 0.93 1df3A4 ILE 106 HG13 -0.59 -0.01 -0.26 -0.04 1.21 0.32 1df3A4 ILE 106 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1df3A4 ILE 106 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.75 1df3A4 ASN 107 H -0.48 0.59 0.20 -0.55 8.53 8.29 1df3A4 ASN 107 HA -0.25 0.13 0.47 -0.75 4.76 4.36 1df3A4 ASN 107 HB2 -0.73 -0.03 -0.06 -0.04 2.88 2.02 1df3A4 ASN 107 HB3 -2.02 -0.03 0.15 -0.04 2.79 0.85 1df3A4 ASN 107 HD21 0.10 -0.12 -0.13 -0.04 7.03 6.84 1df3A4 ASN 107 HD22 0.22 0.37 -0.22 -0.04 7.74 8.07 1df3A4 GLU 108 H -0.06 0.59 0.19 -0.55 8.60 8.78 1df3A4 GLU 108 HA -0.02 0.04 0.57 -0.75 4.29 4.12 1df3A4 GLU 108 HB2 0.08 0.01 0.25 -0.04 2.09 2.40 1df3A4 GLU 108 HB3 0.03 -0.09 0.02 -0.04 1.99 1.91 1df3A4 GLU 108 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 1df3A4 GLU 108 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 1df3A4 LYS 109 H 0.04 0.44 0.03 -0.55 8.42 8.38 1df3A4 LYS 109 HA 0.07 0.06 0.82 -0.75 4.32 4.51 1df3A4 LYS 109 HB2 0.18 0.09 -0.09 -0.04 1.87 2.01 1df3A4 LYS 109 HB3 0.21 0.18 0.19 -0.04 1.79 2.33 1df3A4 LYS 109 HG2 0.19 -0.01 -0.01 -0.04 1.46 1.59 1df3A4 LYS 109 HG3 0.11 0.01 0.02 -0.04 1.46 1.55 1df3A4 LYS 109 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.62 1df3A4 LYS 109 HD3 0.06 -0.04 -0.14 -0.04 1.68 1.53 1df3A4 LYS 109 HE2 0.09 0.06 -0.37 -0.04 2.99 2.72 1df3A4 LYS 109 HE3 0.11 0.05 -0.15 -0.04 2.99 2.96 1df3A4 ASP 110 H 0.04 0.17 -0.02 -0.55 8.40 8.04 1df3A4 ASP 110 HA 0.02 0.00 0.33 -0.75 4.63 4.23 1df3A4 ASP 110 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 1df3A4 ASP 110 HB3 0.03 0.12 0.01 -0.04 2.70 2.83 1df3A4 GLY 111 H 0.02 0.05 -0.08 -0.55 8.43 7.87 1df3A4 GLY 111 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 1df3A4 GLY 111 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 1df3A4 GLU 112 H 0.04 0.09 -0.69 -0.55 8.60 7.50 1df3A4 GLU 112 HA 0.05 0.10 0.73 -0.75 4.29 4.41 1df3A4 GLU 112 HB2 0.07 0.18 0.14 -0.04 2.09 2.44 1df3A4 GLU 112 HB3 0.08 -0.05 0.04 -0.04 1.99 2.01 1df3A4 GLU 112 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 1df3A4 GLU 112 HG3 0.03 0.08 -0.29 -0.04 2.34 2.12 1df3A4 THR 113 H 0.05 0.21 0.03 -0.55 8.28 8.01 1df3A4 THR 113 HA -0.01 0.25 0.76 -0.75 4.39 4.64 1df3A4 THR 113 HB 0.01 0.03 0.04 -0.04 4.32 4.36 1df3A4 THR 113 HG23 -0.05 0.00 -0.34 -0.04 1.22 0.79 1df3A4 PHE 114 H -0.14 0.63 0.32 -0.55 8.34 8.60 1df3A4 PHE 114 HA 0.00 0.14 0.88 -0.75 4.62 4.89 1df3A4 PHE 114 HB2 -0.01 -0.21 0.06 -0.04 3.15 2.94 1df3A4 PHE 114 HB3 0.00 0.08 -0.05 -0.04 3.06 3.05 1df3A4 PHE 114 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 1df3A4 PHE 114 HE2 -0.16 0.05 -0.03 -0.04 7.38 7.20 1df3A4 PHE 114 HZ 0.19 0.08 -0.02 -0.04 7.32 7.52 1df3A4 GLN 115 H 0.14 0.19 0.18 -0.55 8.47 8.43 1df3A4 GLN 115 HA -0.03 0.28 0.93 -0.75 4.36 4.77 1df3A4 GLN 115 HB2 0.35 0.04 -0.01 -0.04 2.15 2.48 1df3A4 GLN 115 HB3 0.12 0.02 0.01 -0.04 2.02 2.13 1df3A4 GLN 115 HG2 0.11 -0.05 0.14 -0.04 2.40 2.56 1df3A4 GLN 115 HG3 0.15 -0.05 0.01 -0.04 2.39 2.46 1df3A4 GLN 115 HE21 0.28 -0.09 -0.15 -0.04 6.97 6.97 1df3A4 GLN 115 HE22 0.10 0.28 -0.14 -0.04 7.69 7.89 1df3A4 LEU 116 H -0.02 0.72 0.35 -0.55 8.37 8.88 1df3A4 LEU 116 HA 0.10 0.20 1.06 -0.75 4.35 4.96 1df3A4 LEU 116 HB2 0.13 -0.10 -0.01 -0.04 1.64 1.62 1df3A4 LEU 116 HB3 -0.10 0.01 0.15 -0.04 1.64 1.66 1df3A4 LEU 116 HG 0.03 0.03 -0.23 -0.04 1.64 1.43 1df3A4 LEU 116 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 1df3A4 LEU 116 HD23 0.03 0.01 -0.26 -0.04 0.89 0.64 1df3A4 MET 117 H 0.12 0.48 0.26 -0.55 8.47 8.78 1df3A4 MET 117 HA 0.20 0.19 0.99 -0.75 4.52 5.14 1df3A4 MET 117 HB2 0.08 -0.02 -0.06 -0.04 2.15 2.11 1df3A4 MET 117 HB3 -0.03 -0.00 0.09 -0.04 2.03 2.04 1df3A4 MET 117 HG2 0.01 0.02 -0.06 -0.04 2.63 2.56 1df3A4 MET 117 HG3 -0.56 0.01 -0.09 -0.04 2.56 1.89 1df3A4 MET 117 HE3 0.14 0.02 -0.17 -0.04 2.10 2.05 1df3A4 GLY 118 H 0.20 0.64 0.34 -0.55 8.43 9.07 1df3A4 GLY 118 HA2 -0.12 0.15 0.96 -0.51 4.01 4.48 1df3A4 GLY 118 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1df3A4 LEU 119 H -0.74 0.69 0.41 -0.55 8.37 8.18 1df3A4 LEU 119 HA -0.14 0.08 0.81 -0.75 4.35 4.35 1df3A4 LEU 119 HB2 -1.08 0.01 0.14 -0.04 1.64 0.67 1df3A4 LEU 119 HB3 -0.79 -0.07 0.31 -0.04 1.64 1.05 1df3A4 LEU 119 HG -0.13 0.02 -0.19 -0.04 1.64 1.29 1df3A4 LEU 119 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1df3A4 LEU 119 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 1df3A4 TYR 120 H 0.09 0.33 0.30 -0.55 8.29 8.46 1df3A4 TYR 120 HA 0.11 0.29 0.91 -0.75 4.56 5.12 1df3A4 TYR 120 HB2 -0.02 0.10 0.08 -0.04 3.06 3.19 1df3A4 TYR 120 HB3 0.14 -0.03 -0.02 -0.04 2.98 3.03 1df3A4 TYR 120 HD2 0.05 0.10 -0.25 -0.04 7.15 7.01 1df3A4 TYR 120 HE2 0.19 -0.01 -0.11 -0.04 6.85 6.88 1df3A4 GLY 121 H 0.46 0.33 0.25 -0.55 8.43 8.93 1df3A4 GLY 121 HA2 0.45 0.18 0.93 -0.51 4.01 5.06 1df3A4 GLY 121 HA3 0.26 0.06 0.22 -0.51 4.01 4.04 1df3A4 ARG 122 H 0.03 0.51 0.21 -0.55 8.46 8.65 1df3A4 ARG 122 HA -0.51 0.31 0.58 -0.75 4.34 3.97 1df3A4 ARG 122 HB2 -0.15 0.03 0.12 -0.04 1.90 1.86 1df3A4 ARG 122 HB3 -0.24 -0.03 0.03 -0.04 1.80 1.52 1df3A4 ARG 122 HG2 -0.59 -0.17 -0.27 -0.04 1.67 0.59 1df3A4 ARG 122 HG3 -0.32 0.10 -0.04 -0.04 1.67 1.37 1df3A4 ARG 122 HD2 -0.70 -0.00 0.02 -0.04 3.22 2.49 1df3A4 ARG 122 HD3 -2.15 0.07 -0.11 -0.04 3.22 0.99 1df3A4 GLU 123 H 0.06 0.02 -0.10 -0.55 8.60 8.04 1df3A4 GLU 123 HA 0.02 0.18 0.67 -0.75 4.29 4.41 1df3A4 GLU 123 HB2 0.05 -0.04 -0.05 -0.04 2.09 2.00 1df3A4 GLU 123 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 1df3A4 GLU 123 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1df3A4 GLU 123 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1df3A4 PRO 124 HA -0.11 0.07 0.33 -0.51 4.44 4.23 1df3A4 PRO 124 HB2 -0.10 0.00 0.00 -0.04 2.28 2.15 1df3A4 PRO 124 HB3 -0.15 0.00 0.05 -0.04 2.02 1.88 1df3A4 PRO 124 HG2 -0.20 0.02 0.06 -0.04 2.03 1.86 1df3A4 PRO 124 HG3 -0.69 0.08 0.03 -0.04 2.03 1.41 1df3A4 PRO 124 HD2 -0.10 0.06 0.19 -0.04 3.68 3.80 1df3A4 PRO 124 HD3 -0.20 0.30 0.14 -0.04 3.65 3.85 1df3A4 ASP 125 H -0.00 0.11 -0.47 -0.55 8.40 7.49 1df3A4 ASP 125 HA 0.02 0.11 0.68 -0.75 4.63 4.69 1df3A4 ASP 125 HB2 0.01 0.06 -0.04 -0.04 2.71 2.70 1df3A4 ASP 125 HB3 0.01 0.05 -0.08 -0.04 2.70 2.63 1df3A4 LEU 126 H 0.03 0.16 0.02 -0.55 8.37 8.03 1df3A4 LEU 126 HA 0.04 0.15 0.72 -0.75 4.35 4.52 1df3A4 LEU 126 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1df3A4 LEU 126 HB3 0.04 -0.12 0.06 -0.04 1.64 1.58 1df3A4 LEU 126 HG 0.10 0.10 -0.18 -0.04 1.64 1.61 1df3A4 LEU 126 HD13 0.15 0.01 -0.10 -0.04 0.93 0.94 1df3A4 LEU 126 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 1df3A4 SER 127 H 0.03 0.09 0.13 -0.55 8.46 8.16 1df3A4 SER 127 HA 0.01 0.18 0.38 -0.75 4.49 4.31 1df3A4 SER 127 HB2 0.02 0.14 0.13 -0.04 3.95 4.20 1df3A4 SER 127 HB3 0.01 -0.10 0.12 -0.04 3.93 3.92 1df3A4 SER 128 H 0.00 0.21 0.17 -0.55 8.46 8.29 1df3A4 SER 128 HA -0.00 0.13 0.46 -0.75 4.49 4.33 1df3A4 SER 128 HB2 0.00 0.06 0.07 -0.04 3.95 4.05 1df3A4 SER 128 HB3 0.00 0.09 0.14 -0.04 3.93 4.12 1df3A4 ASP 129 H -0.01 0.08 -0.14 -0.55 8.40 7.78 1df3A4 ASP 129 HA -0.02 0.14 0.56 -0.75 4.63 4.55 1df3A4 ASP 129 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.69 1df3A4 ASP 129 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.70 1df3A4 ILE 130 H -0.03 0.06 -0.25 -0.55 8.25 7.47 1df3A4 ILE 130 HA -0.19 0.09 0.48 -0.75 4.18 3.80 1df3A4 ILE 130 HB -0.03 0.11 0.09 -0.04 1.89 2.01 1df3A4 ILE 130 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.42 1df3A4 ILE 130 HG13 0.04 -0.03 0.07 -0.04 1.21 1.24 1df3A4 ILE 130 HG23 -0.15 0.02 -0.09 -0.04 0.93 0.67 1df3A4 ILE 130 HD13 -0.03 0.03 -0.00 -0.04 0.88 0.83 1df3A4 LYS 131 H -0.02 0.50 -0.13 -0.55 8.42 8.21 1df3A4 LYS 131 HA 0.04 0.02 0.46 -0.75 4.32 4.08 1df3A4 LYS 131 HB2 0.00 0.08 0.09 -0.04 1.87 2.00 1df3A4 LYS 131 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1df3A4 LYS 131 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1df3A4 LYS 131 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.29 1df3A4 LYS 131 HD2 0.00 -0.00 -0.16 -0.04 1.69 1.48 1df3A4 LYS 131 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 1df3A4 LYS 131 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1df3A4 LYS 131 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1df3A4 GLU 132 H -0.01 0.39 -0.26 -0.55 8.60 8.17 1df3A4 GLU 132 HA -0.00 0.01 0.56 -0.75 4.29 4.11 1df3A4 GLU 132 HB2 -0.02 0.08 0.24 -0.04 2.09 2.35 1df3A4 GLU 132 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.93 1df3A4 GLU 132 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 1df3A4 GLU 132 HG3 -0.00 0.08 0.07 -0.04 2.34 2.44 1df3A4 ARG 133 H -0.05 0.41 -0.20 -0.55 8.46 8.06 1df3A4 ARG 133 HA -0.06 0.03 0.52 -0.75 4.34 4.07 1df3A4 ARG 133 HB2 -0.19 0.09 0.11 -0.04 1.90 1.87 1df3A4 ARG 133 HB3 -0.13 -0.03 0.04 -0.04 1.80 1.64 1df3A4 ARG 133 HG2 -0.15 0.14 0.17 -0.04 1.67 1.80 1df3A4 ARG 133 HG3 -0.27 -0.06 0.03 -0.04 1.67 1.33 1df3A4 ARG 133 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 1df3A4 ARG 133 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.11 1df3A4 PHE 134 H 0.05 0.41 -0.14 -0.55 8.34 8.10 1df3A4 PHE 134 HA -0.10 0.02 0.48 -0.75 4.62 4.26 1df3A4 PHE 134 HB2 -0.09 -0.03 0.08 -0.04 3.15 3.07 1df3A4 PHE 134 HB3 -0.08 0.11 0.16 -0.04 3.06 3.21 1df3A4 PHE 134 HD2 -0.07 0.02 -0.12 -0.04 7.28 7.07 1df3A4 PHE 134 HE2 -0.06 -0.03 -0.34 -0.04 7.38 6.91 1df3A4 PHE 134 HZ -0.06 0.10 -0.03 -0.04 7.32 7.29 1df3A4 ALA 135 H 0.02 0.53 -0.07 -0.55 8.40 8.34 1df3A4 ALA 135 HA -0.25 0.02 0.46 -0.75 4.34 3.81 1df3A4 ALA 135 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1df3A4 GLN 136 H -0.08 0.53 -0.06 -0.55 8.47 8.32 1df3A4 GLN 136 HA -0.07 0.01 0.53 -0.75 4.36 4.08 1df3A4 GLN 136 HB2 -0.05 0.09 0.15 -0.04 2.15 2.31 1df3A4 GLN 136 HB3 -0.06 0.09 0.14 -0.04 2.02 2.14 1df3A4 GLN 136 HG2 -0.04 -0.03 0.05 -0.04 2.40 2.34 1df3A4 GLN 136 HG3 -0.03 -0.01 0.01 -0.04 2.39 2.31 1df3A4 GLN 136 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1df3A4 GLN 136 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 1df3A4 LEU 137 H -0.15 0.44 -0.20 -0.55 8.37 7.92 1df3A4 LEU 137 HA -0.08 0.02 0.49 -0.75 4.35 4.02 1df3A4 LEU 137 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 1df3A4 LEU 137 HB3 -0.28 0.10 0.15 -0.04 1.64 1.57 1df3A4 LEU 137 HG -0.52 -0.02 -0.10 -0.04 1.64 0.96 1df3A4 LEU 137 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 1df3A4 LEU 137 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.66 1df3A4 CYS 138 H -0.42 0.59 -0.10 -0.55 8.50 8.02 1df3A4 CYS 138 HA -0.30 -0.03 0.49 -0.75 4.58 3.99 1df3A4 CYS 138 HB2 -0.30 -0.05 0.05 -0.04 2.97 2.63 1df3A4 CYS 138 HB3 -0.68 0.10 0.12 -0.04 2.97 2.46 1df3A4 GLU 139 H -0.13 0.49 -0.05 -0.55 8.60 8.37 1df3A4 GLU 139 HA -0.04 0.02 0.47 -0.75 4.29 3.99 1df3A4 GLU 139 HB2 -0.06 0.00 0.13 -0.04 2.09 2.12 1df3A4 GLU 139 HB3 -0.05 0.09 0.13 -0.04 1.99 2.11 1df3A4 GLU 139 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.22 1df3A4 GLU 139 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 1df3A4 GLU 140 H -0.04 0.39 -0.19 -0.55 8.60 8.21 1df3A4 GLU 140 HA -0.01 0.02 0.50 -0.75 4.29 4.04 1df3A4 GLU 140 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1df3A4 GLU 140 HB3 0.04 0.08 0.15 -0.04 1.99 2.22 1df3A4 GLU 140 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.29 1df3A4 GLU 140 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1df3A4 HIS 141 H 0.09 0.32 -0.23 -0.55 8.41 8.04 1df3A4 HIS 141 HA -0.08 0.02 0.50 -0.75 4.63 4.32 1df3A4 HIS 141 HB2 -0.13 0.13 0.21 -0.04 3.26 3.42 1df3A4 HIS 141 HB3 -0.09 -0.07 -0.04 -0.04 3.20 2.95 1df3A4 HIS 141 HD2 -0.14 0.05 -0.00 -0.04 6.97 6.82 1df3A4 HIS 141 HE1 -0.81 -0.04 -0.04 -0.04 7.75 6.81 1df3A4 GLY 142 H 0.03 0.37 -0.03 -0.55 8.43 8.26 1df3A4 GLY 142 HA2 0.01 0.06 0.20 -0.51 4.01 3.76 1df3A4 GLY 142 HA3 0.02 0.12 0.78 -0.51 4.01 4.42 1df3A4 ILE 143 H -0.01 0.53 0.19 -0.55 8.25 8.40 1df3A4 ILE 143 HA 0.01 0.11 0.85 -0.75 4.18 4.39 1df3A4 ILE 143 HB -0.05 -0.03 0.05 -0.04 1.89 1.82 1df3A4 ILE 143 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 1df3A4 ILE 143 HG13 0.05 -0.04 -0.29 -0.04 1.21 0.89 1df3A4 ILE 143 HG23 0.01 0.02 -0.32 -0.04 0.93 0.60 1df3A4 ILE 143 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 1df3A4 LEU 144 H -0.00 0.18 0.10 -0.55 8.37 8.11 1df3A4 LEU 144 HA -0.01 0.08 0.36 -0.75 4.35 4.02 1df3A4 LEU 144 HB2 -0.00 0.05 0.14 -0.04 1.64 1.79 1df3A4 LEU 144 HB3 -0.00 -0.16 0.04 -0.04 1.64 1.47 1df3A4 LEU 144 HG -0.00 0.07 0.03 -0.04 1.64 1.70 1df3A4 LEU 144 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 1df3A4 LEU 144 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 1df3A4 ARG 145 H -0.02 0.17 0.18 -0.55 8.46 8.23 1df3A4 ARG 145 HA -0.01 0.11 0.52 -0.75 4.34 4.21 1df3A4 ARG 145 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 1df3A4 ARG 145 HB3 -0.00 0.05 0.07 -0.04 1.80 1.88 1df3A4 ARG 145 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1df3A4 ARG 145 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 1df3A4 ARG 145 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 1df3A4 ARG 145 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 1df3A4 GLU 146 H -0.00 0.01 -0.24 -0.55 8.60 7.82 1df3A4 GLU 146 HA 0.00 0.15 0.51 -0.75 4.29 4.20 1df3A4 GLU 146 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 1df3A4 GLU 146 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 1df3A4 GLU 146 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.24 1df3A4 GLU 146 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 1df3A4 ASN 147 H 0.00 0.14 -0.30 -0.55 8.53 7.82 1df3A4 ASN 147 HA 0.00 0.11 0.61 -0.75 4.76 4.73 1df3A4 ASN 147 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.93 1df3A4 ASN 147 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.81 1df3A4 ASN 147 HD21 0.00 -0.07 0.09 -0.04 7.03 7.01 1df3A4 ASN 147 HD22 0.00 -0.14 -0.02 -0.04 7.74 7.54 1df3A4 ILE 148 H 0.02 0.12 -0.37 -0.55 8.25 7.47 1df3A4 ILE 148 HA 0.05 -0.02 0.12 -0.75 4.18 3.58 1df3A4 ILE 148 HB 0.04 0.11 0.12 -0.04 1.89 2.13 1df3A4 ILE 148 HG12 0.07 -0.06 -0.12 -0.04 1.49 1.35 1df3A4 ILE 148 HG13 0.02 0.13 -0.01 -0.04 1.21 1.31 1df3A4 ILE 148 HG23 0.15 -0.02 -0.21 -0.04 0.93 0.80 1df3A4 ILE 148 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1df3A4 ILE 149 H 0.02 0.26 0.29 -0.55 8.25 8.27 1df3A4 ILE 149 HA 0.01 0.12 0.75 -0.75 4.18 4.30 1df3A4 ILE 149 HB -0.02 0.02 0.15 -0.04 1.89 2.00 1df3A4 ILE 149 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 1df3A4 ILE 149 HG13 0.00 0.20 0.03 -0.04 1.21 1.40 1df3A4 ILE 149 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1df3A4 ILE 149 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1df3A4 ASP 150 H 0.01 0.23 0.10 -0.55 8.40 8.19 1df3A4 ASP 150 HA -0.04 0.04 0.91 -0.75 4.63 4.79 1df3A4 ASP 150 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1df3A4 ASP 150 HB3 0.01 0.03 0.18 -0.04 2.70 2.89 1df3A4 LEU 151 H -0.04 0.19 0.10 -0.55 8.37 8.07 1df3A4 LEU 151 HA 0.10 0.02 0.37 -0.75 4.35 4.08 1df3A4 LEU 151 HB2 -0.05 0.06 -0.15 -0.04 1.64 1.46 1df3A4 LEU 151 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 1df3A4 LEU 151 HG -0.42 0.01 -0.05 -0.04 1.64 1.14 1df3A4 LEU 151 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 1df3A4 LEU 151 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.65 1df3A4 SER 152 H 0.03 0.20 -0.20 -0.55 8.46 7.94 1df3A4 SER 152 HA 0.08 0.08 0.54 -0.75 4.49 4.43 1df3A4 SER 152 HB2 0.02 -0.01 0.24 -0.04 3.95 4.17 1df3A4 SER 152 HB3 0.02 -0.06 0.18 -0.04 3.93 4.03 1df3A4 ASN 153 H 0.07 0.18 0.25 -0.55 8.53 8.49 1df3A4 ASN 153 HA 0.02 -0.08 0.33 -0.75 4.76 4.27 1df3A4 ASN 153 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.72 1df3A4 ASN 153 HB3 0.02 0.15 0.26 -0.04 2.79 3.18 1df3A4 ASN 153 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1df3A4 ASN 153 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.65 1df3A4 ALA 154 H 0.08 0.03 -0.07 -0.55 8.40 7.89 1df3A4 ALA 154 HA 0.06 0.21 0.73 -0.75 4.34 4.57 1df3A4 ALA 154 HB3 0.15 0.06 -0.00 -0.04 1.41 1.58 1df3A4 ASN 155 H 0.15 0.20 -0.02 -0.55 8.53 8.32 1df3A4 ASN 155 HA -0.06 0.07 0.29 -0.75 4.76 4.31 1df3A4 ASN 155 HB2 0.06 -0.00 0.09 -0.04 2.88 2.98 1df3A4 ASN 155 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 1df3A4 ASN 155 HD21 0.05 -0.05 -0.15 -0.04 7.03 6.84 1df3A4 ASN 155 HD22 0.02 0.01 -0.06 -0.04 7.74 7.66 1df3A4 ARG 156 H -0.23 0.08 -0.07 -0.55 8.46 7.69 1df3A4 ARG 156 HA -1.89 0.15 0.53 -0.75 4.34 2.38 1df3A4 ARG 156 HB2 -0.28 0.03 0.13 -0.04 1.90 1.74 1df3A4 ARG 156 HB3 -0.16 -0.05 0.16 -0.04 1.80 1.71 1df3A4 ARG 156 HG2 0.09 -0.02 -0.14 -0.04 1.67 1.57 1df3A4 ARG 156 HG3 -0.14 0.04 -0.01 -0.04 1.67 1.51 1df3A4 ARG 156 HD2 0.13 0.03 0.03 -0.04 3.22 3.37 1df3A4 ARG 156 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 1df3A4 CYS 157 H -0.15 0.07 -0.06 -0.55 8.50 7.81 1df3A4 CYS 157 HA -0.10 0.12 0.29 -0.75 4.58 4.14 1df3A4 CYS 157 HB2 -0.15 -0.05 -0.05 -0.04 2.97 2.67 1df3A4 CYS 157 HB3 -0.14 0.01 -0.03 -0.04 2.97 2.77 1df3A4 LEU 158 H -0.07 0.09 0.10 -0.55 8.37 7.94 1df3A4 LEU 158 HA -0.04 0.14 0.67 -0.75 4.35 4.36 1df3A4 LEU 158 HB2 -0.04 -0.04 0.12 -0.04 1.64 1.63 1df3A4 LEU 158 HB3 -0.03 0.09 -0.06 -0.04 1.64 1.59 1df3A4 LEU 158 HG -0.03 0.02 0.00 -0.04 1.64 1.59 1df3A4 LEU 158 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1df3A4 LEU 158 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 1df3A4 GLN 159 H -0.03 0.20 0.09 -0.55 8.47 8.19 1df3A4 GLN 159 HA -0.03 0.02 0.47 -0.75 4.36 4.06 1df3A4 GLN 159 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1df3A4 GLN 159 HB3 -0.02 0.02 -0.11 -0.04 2.02 1.87 1df3A4 GLN 159 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.34 1df3A4 GLN 159 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.30 1df3A4 GLN 159 HE21 -0.05 -0.07 -0.25 -0.04 6.97 6.56 1df3A4 GLN 159 HE22 -0.05 0.14 -0.26 -0.04 7.69 7.48 1df3A4 ALA 160 H -0.02 0.14 0.12 -0.55 8.40 8.10 1df3A4 ALA 160 HA -0.02 0.11 0.34 -0.75 4.34 4.02 1df3A4 ALA 160 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1df3A4 ARG 161 H -0.01 0.09 -0.03 -0.55 8.46 7.95 1df3A4 ARG 161 HA -0.01 0.11 0.59 -0.75 4.34 4.28 1df3A4 ARG 161 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 1df3A4 ARG 161 HB3 -0.00 0.00 0.16 -0.04 1.80 1.92 1df3A4 ARG 161 HG2 -0.00 0.01 0.01 -0.04 1.67 1.64 1df3A4 ARG 161 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.53 1df3A4 ARG 161 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1df3A4 ARG 161 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 1df3A4 GLU 162 H -0.01 0.31 0.07 -0.55 8.60 8.42 1df3A4 GLU 162 HA -0.01 0.05 0.16 -0.75 4.29 3.74 1df3A4 GLU 162 HB2 -0.00 0.13 -0.18 -0.04 2.09 1.99 1df3A4 GLU 162 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1df3A4 GLU 162 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1df3A4 GLU 162 HG3 -0.00 -0.05 -0.12 -0.04 2.34 2.12