============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 22 0.900 -14.731 2.579 -12.911 -99.200 -91.000 TRP 29 1.040 3.594 5.557 2.667 -99.200 -91.000 TRP6 29 1.020 2.793 4.979 0.524 -99.200 -91.000 HIS 37 0.900 13.963 17.186 7.063 -99.200 -91.000 TYR 45 0.840 12.701 -1.083 -3.070 -99.200 -91.000 TYR 46 0.840 8.176 4.201 1.773 -99.200 -91.000 TRP 50 1.040 -2.617 -4.153 -6.503 -99.200 -91.000 TRP6 50 1.020 -0.480 -3.332 -7.075 -99.200 -91.000 TYR 60 0.840 -0.924 -11.055 -0.414 -99.200 -91.000 TYR 70 0.840 0.859 2.633 -6.011 -99.200 -91.000 TYR 81 0.840 -9.248 -5.372 -6.121 -99.200 -91.000 PHE 83 1.000 -5.810 -0.831 -2.327 -99.200 -91.000 TRP 96 1.040 4.049 -7.242 3.784 -99.200 -91.000 TRP6 96 1.020 4.418 -6.076 1.766 -99.200 -91.000 HIS 101 0.900 -8.653 -5.250 4.419 -99.200 -91.000 PHE 105 1.000 -17.597 5.493 -4.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5jA20 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 1x5jA20 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 1x5jA20 SER 2 H 0.00 0.20 0.14 -0.55 8.46 8.26 1x5jA20 SER 2 HA 0.00 0.16 0.76 -0.75 4.49 4.66 1x5jA20 SER 2 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1x5jA20 SER 2 HB3 0.00 0.03 -0.21 -0.04 3.93 3.72 1x5jA20 SER 3 H -0.00 0.24 0.15 -0.55 8.46 8.31 1x5jA20 SER 3 HA -0.00 0.14 0.88 -0.75 4.49 4.75 1x5jA20 SER 3 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 1x5jA20 SER 3 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 1x5jA20 GLY 4 H -0.00 0.18 0.03 -0.55 8.43 8.10 1x5jA20 GLY 4 HA2 -0.00 0.23 0.94 -0.51 4.01 4.67 1x5jA20 GLY 4 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1x5jA20 SER 5 H -0.01 0.36 -0.13 -0.55 8.46 8.14 1x5jA20 SER 5 HA -0.01 0.11 0.52 -0.75 4.49 4.35 1x5jA20 SER 5 HB2 -0.02 -0.12 0.08 -0.04 3.95 3.85 1x5jA20 SER 5 HB3 -0.02 0.15 -0.05 -0.04 3.93 3.97 1x5jA20 SER 6 H -0.02 0.07 0.12 -0.55 8.46 8.09 1x5jA20 SER 6 HA -0.01 0.21 0.83 -0.75 4.49 4.77 1x5jA20 SER 6 HB2 -0.01 0.05 0.01 -0.04 3.95 3.95 1x5jA20 SER 6 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93 1x5jA20 GLY 7 H -0.02 -0.01 0.03 -0.55 8.43 7.88 1x5jA20 GLY 7 HA2 -0.02 0.12 0.37 -0.51 4.01 3.97 1x5jA20 GLY 7 HA3 -0.02 0.04 0.41 -0.51 4.01 3.93 1x5jA20 PRO 8 HA -0.06 -0.07 0.49 -0.51 4.44 4.30 1x5jA20 PRO 8 HB2 -0.08 0.16 0.20 -0.04 2.28 2.52 1x5jA20 PRO 8 HB3 -0.07 0.01 0.29 -0.04 2.02 2.21 1x5jA20 PRO 8 HG2 -0.05 0.07 0.04 -0.04 2.03 2.05 1x5jA20 PRO 8 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 1x5jA20 PRO 8 HD2 -0.03 0.16 0.06 -0.04 3.68 3.84 1x5jA20 PRO 8 HD3 -0.03 -0.08 0.11 -0.04 3.65 3.61 1x5jA20 MET 9 H -0.08 -0.00 -0.07 -0.55 8.47 7.77 1x5jA20 MET 9 HA -0.05 0.15 0.45 -0.75 4.52 4.32 1x5jA20 MET 9 HB2 -0.10 -0.05 -0.11 -0.04 2.15 1.84 1x5jA20 MET 9 HB3 -0.07 0.04 -0.00 -0.04 2.03 1.95 1x5jA20 MET 9 HG2 -0.05 0.08 -0.03 -0.04 2.63 2.59 1x5jA20 MET 9 HG3 -0.07 -0.05 -0.08 -0.04 2.56 2.32 1x5jA20 MET 9 HE3 -0.13 -0.01 -0.25 -0.04 2.10 1.68 1x5jA20 MET 10 H -0.04 0.08 0.11 -0.55 8.47 8.07 1x5jA20 MET 10 HA -0.04 0.19 0.73 -0.75 4.52 4.65 1x5jA20 MET 10 HB2 -0.02 -0.11 0.14 -0.04 2.15 2.12 1x5jA20 MET 10 HB3 -0.01 0.11 0.03 -0.04 2.03 2.12 1x5jA20 MET 10 HG2 -0.02 -0.02 -0.03 -0.04 2.63 2.51 1x5jA20 MET 10 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.50 1x5jA20 MET 10 HE3 -0.02 0.03 -0.11 -0.04 2.10 1.95 1x5jA20 PRO 11 HA -0.08 -0.02 0.45 -0.51 4.44 4.28 1x5jA20 PRO 11 HB2 -0.06 0.09 0.05 -0.04 2.28 2.33 1x5jA20 PRO 11 HB3 -0.12 0.18 0.06 -0.04 2.02 2.10 1x5jA20 PRO 11 HG2 -0.03 0.06 0.03 -0.04 2.03 2.06 1x5jA20 PRO 11 HG3 -0.05 -0.02 -0.00 -0.04 2.03 1.92 1x5jA20 PRO 11 HD2 -0.03 0.08 0.24 -0.04 3.68 3.92 1x5jA20 PRO 11 HD3 -0.07 0.15 0.28 -0.04 3.65 3.97 1x5jA20 PRO 12 HA 0.05 0.05 0.47 -0.51 4.44 4.50 1x5jA20 PRO 12 HB2 -0.11 0.04 0.04 -0.04 2.28 2.21 1x5jA20 PRO 12 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.77 1x5jA20 PRO 12 HG2 -0.21 0.04 -0.03 -0.04 2.03 1.79 1x5jA20 PRO 12 HG3 -0.49 -0.05 -0.24 -0.04 2.03 1.20 1x5jA20 PRO 12 HD2 -0.12 0.19 0.25 -0.04 3.68 3.97 1x5jA20 PRO 12 HD3 -0.08 0.01 0.09 -0.04 3.65 3.64 1x5jA20 VAL 13 H 0.11 0.56 0.39 -0.55 8.24 8.74 1x5jA20 VAL 13 HA 0.05 0.11 0.74 -0.75 4.13 4.27 1x5jA20 VAL 13 HB 0.04 -0.12 0.18 -0.04 2.12 2.18 1x5jA20 VAL 13 HG13 0.03 0.01 -0.27 -0.04 0.97 0.69 1x5jA20 VAL 13 HG23 0.05 0.05 -0.15 -0.04 0.95 0.86 1x5jA20 GLY 14 H 0.05 0.18 0.17 -0.55 8.43 8.28 1x5jA20 GLY 14 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 1x5jA20 GLY 14 HA3 0.06 0.05 0.37 -0.51 4.01 3.99 1x5jA20 VAL 15 H 0.09 -0.08 -0.40 -0.55 8.24 7.30 1x5jA20 VAL 15 HA 0.20 0.29 0.55 -0.75 4.13 4.42 1x5jA20 VAL 15 HB 0.07 0.03 0.06 -0.04 2.12 2.25 1x5jA20 VAL 15 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 1x5jA20 VAL 15 HG23 0.05 -0.05 -0.13 -0.04 0.95 0.78 1x5jA20 GLN 16 H 0.12 0.48 0.39 -0.55 8.47 8.91 1x5jA20 GLN 16 HA 0.06 0.18 0.89 -0.75 4.36 4.74 1x5jA20 GLN 16 HB2 0.04 0.07 -0.08 -0.04 2.15 2.14 1x5jA20 GLN 16 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 1x5jA20 GLN 16 HG2 0.01 -0.02 -0.15 -0.04 2.40 2.20 1x5jA20 GLN 16 HG3 0.03 0.01 0.07 -0.04 2.39 2.46 1x5jA20 GLN 16 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.85 1x5jA20 GLN 16 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1x5jA20 ALA 17 H 0.04 0.17 0.05 -0.55 8.40 8.12 1x5jA20 ALA 17 HA -0.01 0.24 0.92 -0.75 4.34 4.73 1x5jA20 ALA 17 HB3 0.14 0.01 -0.19 -0.04 1.41 1.33 1x5jA20 SER 18 H -0.07 0.61 0.21 -0.55 8.46 8.66 1x5jA20 SER 18 HA -0.02 0.15 0.83 -0.75 4.49 4.69 1x5jA20 SER 18 HB2 -0.07 0.06 0.13 -0.04 3.95 4.04 1x5jA20 SER 18 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.79 1x5jA20 ILE 19 H -0.04 0.19 0.18 -0.55 8.25 8.03 1x5jA20 ILE 19 HA -0.12 0.20 1.01 -0.75 4.18 4.51 1x5jA20 ILE 19 HB -0.27 -0.02 0.11 -0.04 1.89 1.67 1x5jA20 ILE 19 HG12 -0.09 -0.04 -0.10 -0.04 1.49 1.22 1x5jA20 ILE 19 HG13 -0.24 0.10 -0.02 -0.04 1.21 1.00 1x5jA20 ILE 19 HG23 -0.57 0.04 -0.03 -0.04 0.93 0.32 1x5jA20 ILE 19 HD13 -0.07 0.01 -0.38 -0.04 0.88 0.39 1x5jA20 LEU 20 H -0.07 0.39 0.22 -0.55 8.37 8.36 1x5jA20 LEU 20 HA 0.07 0.22 0.94 -0.75 4.35 4.82 1x5jA20 LEU 20 HB2 -0.03 -0.06 -0.04 -0.04 1.64 1.47 1x5jA20 LEU 20 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.62 1x5jA20 LEU 20 HG -0.06 0.02 -0.14 -0.04 1.64 1.42 1x5jA20 LEU 20 HD13 -0.02 -0.01 -0.42 -0.04 0.93 0.44 1x5jA20 LEU 20 HD23 -0.11 0.02 -0.35 -0.04 0.89 0.41 1x5jA20 SER 21 H -0.02 0.36 0.31 -0.55 8.46 8.57 1x5jA20 SER 21 HA 0.22 0.25 0.73 -0.75 4.49 4.94 1x5jA20 SER 21 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.84 1x5jA20 SER 21 HB3 0.04 -0.14 0.13 -0.04 3.93 3.91 1x5jA20 HIS 22 H 0.38 0.23 0.14 -0.55 8.41 8.62 1x5jA20 HIS 22 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1x5jA20 HIS 22 HB2 0.05 0.03 0.05 -0.04 3.26 3.36 1x5jA20 HIS 22 HB3 0.09 0.05 -0.04 -0.04 3.20 3.26 1x5jA20 HIS 22 HD2 0.02 0.03 -0.08 -0.04 6.97 6.90 1x5jA20 HIS 22 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1x5jA20 ASP 23 H -0.42 -0.04 -0.38 -0.55 8.40 7.01 1x5jA20 ASP 23 HA -0.23 0.26 0.79 -0.75 4.63 4.69 1x5jA20 ASP 23 HB2 -0.55 0.12 -0.08 -0.04 2.71 2.16 1x5jA20 ASP 23 HB3 -0.41 -0.00 0.06 -0.04 2.70 2.30 1x5jA20 THR 24 H -0.15 0.34 -0.25 -0.55 8.28 7.67 1x5jA20 THR 24 HA -0.18 0.33 0.94 -0.75 4.39 4.73 1x5jA20 THR 24 HB -0.07 -0.21 0.06 -0.04 4.32 4.06 1x5jA20 THR 24 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 1x5jA20 ILE 25 H -0.25 0.55 0.17 -0.55 8.25 8.18 1x5jA20 ILE 25 HA -0.17 0.07 0.77 -0.75 4.18 4.10 1x5jA20 ILE 25 HB -0.40 -0.04 -0.04 -0.04 1.89 1.37 1x5jA20 ILE 25 HG12 -0.11 0.03 0.05 -0.04 1.49 1.41 1x5jA20 ILE 25 HG13 -0.15 -0.18 -0.93 -0.04 1.21 -0.09 1x5jA20 ILE 25 HG23 -0.29 0.01 -0.17 -0.04 0.93 0.44 1x5jA20 ILE 25 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.71 1x5jA20 ARG 26 H -0.17 0.30 0.14 -0.55 8.46 8.18 1x5jA20 ARG 26 HA -0.25 0.08 0.86 -0.75 4.34 4.27 1x5jA20 ARG 26 HB2 -0.12 -0.03 -0.01 -0.04 1.90 1.70 1x5jA20 ARG 26 HB3 -0.11 -0.02 0.00 -0.04 1.80 1.62 1x5jA20 ARG 26 HG2 -0.15 0.03 -0.21 -0.04 1.67 1.29 1x5jA20 ARG 26 HG3 -0.14 -0.01 -0.11 -0.04 1.67 1.37 1x5jA20 ARG 26 HD2 -0.08 -0.00 -0.09 -0.04 3.22 3.00 1x5jA20 ARG 26 HD3 -0.10 -0.00 -0.13 -0.04 3.22 2.95 1x5jA20 ILE 27 H -0.21 0.52 0.22 -0.55 8.25 8.22 1x5jA20 ILE 27 HA -0.05 0.27 1.06 -0.75 4.18 4.71 1x5jA20 ILE 27 HB 0.08 0.02 0.23 -0.04 1.89 2.19 1x5jA20 ILE 27 HG12 -0.54 -0.12 -0.37 -0.04 1.49 0.43 1x5jA20 ILE 27 HG13 -0.64 -0.03 -0.09 -0.04 1.21 0.42 1x5jA20 ILE 27 HG23 0.21 0.03 -0.08 -0.04 0.93 1.04 1x5jA20 ILE 27 HD13 -0.37 0.06 -0.05 -0.04 0.88 0.49 1x5jA20 THR 28 H 0.01 0.22 0.14 -0.55 8.28 8.10 1x5jA20 THR 28 HA -0.45 0.12 1.01 -0.75 4.39 4.31 1x5jA20 THR 28 HB -0.20 0.13 0.14 -0.04 4.32 4.34 1x5jA20 THR 28 HG23 -0.18 -0.02 -0.10 -0.04 1.22 0.88 1x5jA20 TRP 29 H -0.65 0.50 0.25 -0.55 7.97 7.52 1x5jA20 TRP 29 HA -0.04 0.26 0.42 -0.75 4.62 4.51 1x5jA20 TRP 29 HB2 -0.08 -0.04 0.10 -0.04 3.23 3.17 1x5jA20 TRP 29 HB3 -0.06 0.04 -0.26 -0.04 3.23 2.91 1x5jA20 TRP 29 HD1 -0.24 -0.06 -0.34 -0.04 7.22 6.53 1x5jA20 TRP 29 HE1 -1.17 0.02 -0.04 -0.04 10.20 8.97 1x5jA20 TRP 29 HE3 -0.05 0.03 -0.60 -0.04 7.59 6.93 1x5jA20 TRP 29 HZ2 -0.21 0.19 0.01 -0.04 7.44 7.40 1x5jA20 TRP 29 HZ3 0.04 0.11 0.01 -0.04 7.13 7.25 1x5jA20 TRP 29 HH2 0.10 0.01 -0.17 -0.04 7.19 7.09 1x5jA20 ALA 30 H 0.26 0.64 0.30 -0.55 8.40 9.06 1x5jA20 ALA 30 HA 0.05 0.13 0.82 -0.75 4.34 4.58 1x5jA20 ALA 30 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 1x5jA20 ASP 31 H 0.10 0.21 0.13 -0.55 8.40 8.30 1x5jA20 ASP 31 HA 0.12 0.16 0.93 -0.75 4.63 5.08 1x5jA20 ASP 31 HB2 0.29 0.02 -0.03 -0.04 2.71 2.95 1x5jA20 ASP 31 HB3 0.13 -0.02 0.01 -0.04 2.70 2.78 1x5jA20 ASN 32 H 0.05 0.20 0.11 -0.55 8.53 8.35 1x5jA20 ASN 32 HA 0.02 0.20 0.54 -0.75 4.76 4.77 1x5jA20 ASN 32 HB2 0.01 0.00 -0.02 -0.04 2.88 2.83 1x5jA20 ASN 32 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 1x5jA20 ASN 32 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 1x5jA20 ASN 32 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.64 1x5jA20 SER 33 H 0.03 -0.04 -0.07 -0.55 8.46 7.83 1x5jA20 SER 33 HA -0.00 0.08 0.33 -0.75 4.49 4.14 1x5jA20 SER 33 HB2 -0.01 0.02 -0.00 -0.04 3.95 3.92 1x5jA20 SER 33 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 1x5jA20 LEU 34 H 0.02 -0.11 -0.36 -0.55 8.37 7.37 1x5jA20 LEU 34 HA -0.06 -0.01 0.28 -0.75 4.35 3.81 1x5jA20 LEU 34 HB2 -0.01 0.09 -0.07 -0.04 1.64 1.60 1x5jA20 LEU 34 HB3 -0.10 0.15 -0.05 -0.04 1.64 1.60 1x5jA20 LEU 34 HG 0.05 -0.11 -0.06 -0.04 1.64 1.49 1x5jA20 LEU 34 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.67 1x5jA20 LEU 34 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1x5jA20 PRO 35 HA -0.06 0.13 0.39 -0.51 4.44 4.39 1x5jA20 PRO 35 HB2 -0.06 -0.13 0.12 -0.04 2.28 2.17 1x5jA20 PRO 35 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 1x5jA20 PRO 35 HG2 -1.26 0.11 0.06 -0.04 2.03 0.89 1x5jA20 PRO 35 HG3 -0.14 0.02 0.09 -0.04 2.03 1.96 1x5jA20 PRO 35 HD2 -0.25 0.06 0.19 -0.04 3.68 3.64 1x5jA20 PRO 35 HD3 -0.11 0.12 0.17 -0.04 3.65 3.79 1x5jA20 LYS 36 H 0.00 0.09 0.12 -0.55 8.42 8.08 1x5jA20 LYS 36 HA 0.00 0.08 0.31 -0.75 4.32 3.96 1x5jA20 LYS 36 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 1x5jA20 LYS 36 HB3 0.04 0.01 0.14 -0.04 1.79 1.94 1x5jA20 LYS 36 HG2 0.20 -0.12 0.09 -0.04 1.46 1.59 1x5jA20 LYS 36 HG3 0.15 0.04 -0.06 -0.04 1.46 1.55 1x5jA20 LYS 36 HD2 0.08 0.01 0.01 -0.04 1.69 1.74 1x5jA20 LYS 36 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1x5jA20 LYS 36 HE2 0.04 0.01 0.03 -0.04 2.99 3.04 1x5jA20 LYS 36 HE3 0.05 0.00 0.08 -0.04 2.99 3.09 1x5jA20 HIS 37 H 0.09 -0.02 -0.35 -0.55 8.41 7.58 1x5jA20 HIS 37 HA 0.00 0.06 0.56 -0.75 4.63 4.50 1x5jA20 HIS 37 HB2 0.00 0.03 -0.09 -0.04 3.26 3.16 1x5jA20 HIS 37 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 1x5jA20 HIS 37 HD2 0.01 -0.06 0.01 -0.04 6.97 6.88 1x5jA20 HIS 37 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 1x5jA20 GLN 38 H 0.03 0.15 0.13 -0.55 8.47 8.23 1x5jA20 GLN 38 HA -0.05 0.12 0.44 -0.75 4.36 4.11 1x5jA20 GLN 38 HB2 -0.00 -0.03 0.24 -0.04 2.15 2.31 1x5jA20 GLN 38 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 1x5jA20 GLN 38 HG2 -0.01 0.17 -0.00 -0.04 2.40 2.52 1x5jA20 GLN 38 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 1x5jA20 GLN 38 HE21 -0.03 0.15 -0.18 -0.04 6.97 6.86 1x5jA20 GLN 38 HE22 0.01 0.14 0.03 -0.04 7.69 7.83 1x5jA20 LYS 39 H -0.06 0.46 0.13 -0.55 8.42 8.38 1x5jA20 LYS 39 HA 0.04 0.09 0.73 -0.75 4.32 4.42 1x5jA20 LYS 39 HB2 0.26 0.01 -0.02 -0.04 1.87 2.09 1x5jA20 LYS 39 HB3 0.10 0.03 -0.08 -0.04 1.79 1.80 1x5jA20 LYS 39 HG2 0.07 0.07 -0.11 -0.04 1.46 1.45 1x5jA20 LYS 39 HG3 0.14 -0.13 -0.88 -0.04 1.46 0.55 1x5jA20 LYS 39 HD2 0.18 -0.03 -0.14 -0.04 1.69 1.66 1x5jA20 LYS 39 HD3 0.08 0.01 -0.09 -0.04 1.68 1.64 1x5jA20 LYS 39 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1x5jA20 LYS 39 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1x5jA20 ILE 40 H 0.04 0.14 0.03 -0.55 8.25 7.92 1x5jA20 ILE 40 HA 0.04 -0.02 0.41 -0.75 4.18 3.85 1x5jA20 ILE 40 HB 0.06 0.05 0.15 -0.04 1.89 2.11 1x5jA20 ILE 40 HG12 0.16 0.00 -0.05 -0.04 1.49 1.56 1x5jA20 ILE 40 HG13 0.09 -0.03 0.00 -0.04 1.21 1.24 1x5jA20 ILE 40 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1x5jA20 ILE 40 HD13 0.22 0.02 -0.17 -0.04 0.88 0.91 1x5jA20 THR 41 H 0.02 0.13 0.21 -0.55 8.28 8.10 1x5jA20 THR 41 HA 0.03 0.21 0.84 -0.75 4.39 4.72 1x5jA20 THR 41 HB 0.04 -0.03 0.20 -0.04 4.32 4.49 1x5jA20 THR 41 HG23 0.07 0.09 -0.20 -0.04 1.22 1.14 1x5jA20 ASP 42 H 0.01 0.17 -0.03 -0.55 8.40 8.00 1x5jA20 ASP 42 HA 0.00 0.24 0.86 -0.75 4.63 4.98 1x5jA20 ASP 42 HB2 -0.01 0.04 -0.13 -0.04 2.71 2.56 1x5jA20 ASP 42 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.54 1x5jA20 SER 43 H -0.01 0.17 0.07 -0.55 8.46 8.15 1x5jA20 SER 43 HA 0.01 0.19 0.66 -0.75 4.49 4.60 1x5jA20 SER 43 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 1x5jA20 SER 43 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 1x5jA20 ARG 44 H -0.01 0.43 -0.28 -0.55 8.46 8.04 1x5jA20 ARG 44 HA 0.02 0.23 0.93 -0.75 4.34 4.76 1x5jA20 ARG 44 HB2 -0.23 0.04 0.11 -0.04 1.90 1.78 1x5jA20 ARG 44 HB3 -0.10 0.00 -0.10 -0.04 1.80 1.57 1x5jA20 ARG 44 HG2 -0.12 -0.02 -0.14 -0.04 1.67 1.35 1x5jA20 ARG 44 HG3 -0.07 -0.04 -0.20 -0.04 1.67 1.32 1x5jA20 ARG 44 HD2 -0.23 0.02 -0.39 -0.04 3.22 2.58 1x5jA20 ARG 44 HD3 -0.47 0.02 -0.20 -0.04 3.22 2.52 1x5jA20 TYR 45 H -0.24 0.39 0.30 -0.55 8.29 8.20 1x5jA20 TYR 45 HA -0.10 0.11 0.80 -0.75 4.56 4.62 1x5jA20 TYR 45 HB2 -0.00 -0.02 0.05 -0.04 3.06 3.04 1x5jA20 TYR 45 HB3 -0.03 0.04 -0.20 -0.04 2.98 2.74 1x5jA20 TYR 45 HD2 -0.02 0.08 -0.15 -0.04 7.15 7.02 1x5jA20 TYR 45 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 1x5jA20 TYR 46 H 0.19 0.15 0.15 -0.55 8.29 8.23 1x5jA20 TYR 46 HA -0.18 0.27 1.04 -0.75 4.56 4.93 1x5jA20 TYR 46 HB2 0.19 0.20 0.30 -0.04 3.06 3.71 1x5jA20 TYR 46 HB3 -0.07 -0.02 0.08 -0.04 2.98 2.93 1x5jA20 TYR 46 HD2 0.05 0.07 -0.01 -0.04 7.15 7.23 1x5jA20 TYR 46 HE2 0.09 -0.04 -0.15 -0.04 6.85 6.71 1x5jA20 THR 47 H 0.02 0.55 0.33 -0.55 8.28 8.62 1x5jA20 THR 47 HA 0.18 0.35 1.04 -0.75 4.39 5.21 1x5jA20 THR 47 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1x5jA20 THR 47 HG23 0.27 -0.01 -0.15 -0.04 1.22 1.29 1x5jA20 VAL 48 H 0.16 0.43 0.22 -0.55 8.24 8.50 1x5jA20 VAL 48 HA 0.24 0.32 1.03 -0.75 4.13 4.97 1x5jA20 VAL 48 HB 0.29 -0.06 0.16 -0.04 2.12 2.47 1x5jA20 VAL 48 HG13 0.40 0.02 -0.10 -0.04 0.97 1.26 1x5jA20 VAL 48 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 1x5jA20 ARG 49 H 0.29 0.28 0.19 -0.55 8.46 8.66 1x5jA20 ARG 49 HA 0.13 0.12 0.62 -0.75 4.34 4.46 1x5jA20 ARG 49 HB2 -0.27 0.14 0.06 -0.04 1.90 1.79 1x5jA20 ARG 49 HB3 -0.22 -0.03 -0.01 -0.04 1.80 1.50 1x5jA20 ARG 49 HG2 -1.26 -0.02 -0.03 -0.04 1.67 0.32 1x5jA20 ARG 49 HG3 -0.38 -0.04 -0.23 -0.04 1.67 0.97 1x5jA20 ARG 49 HD2 -0.98 -0.02 -0.13 -0.04 3.22 2.05 1x5jA20 ARG 49 HD3 -1.92 0.01 -0.08 -0.04 3.22 1.19 1x5jA20 TRP 50 H -0.26 0.15 0.09 -0.55 7.97 7.40 1x5jA20 TRP 50 HA 0.07 0.23 0.71 -0.75 4.62 4.87 1x5jA20 TRP 50 HB2 0.19 0.11 0.13 -0.04 3.23 3.62 1x5jA20 TRP 50 HB3 0.43 -0.02 -0.19 -0.04 3.23 3.41 1x5jA20 TRP 50 HD1 0.25 0.03 -0.23 -0.04 7.22 7.22 1x5jA20 TRP 50 HE1 0.12 0.06 -0.05 -0.04 10.20 10.29 1x5jA20 TRP 50 HE3 0.25 -0.00 -0.41 -0.04 7.59 7.38 1x5jA20 TRP 50 HZ2 0.12 0.03 0.02 -0.04 7.44 7.57 1x5jA20 TRP 50 HZ3 0.17 0.07 -0.25 -0.04 7.13 7.07 1x5jA20 TRP 50 HH2 0.13 0.05 -0.08 -0.04 7.19 7.26 1x5jA20 LYS 51 H 0.12 0.19 0.25 -0.55 8.42 8.42 1x5jA20 LYS 51 HA -0.09 0.21 0.83 -0.75 4.32 4.51 1x5jA20 LYS 51 HB2 -0.35 0.05 0.09 -0.04 1.87 1.62 1x5jA20 LYS 51 HB3 -0.36 -0.05 -0.15 -0.04 1.79 1.19 1x5jA20 LYS 51 HG2 -0.01 -0.09 -0.13 -0.04 1.46 1.19 1x5jA20 LYS 51 HG3 -0.16 -0.02 -0.39 -0.04 1.46 0.85 1x5jA20 LYS 51 HD2 -0.49 0.09 -0.13 -0.04 1.69 1.12 1x5jA20 LYS 51 HD3 -1.24 -0.05 -0.15 -0.04 1.68 0.20 1x5jA20 LYS 51 HE2 -0.18 0.07 -0.03 -0.04 2.99 2.81 1x5jA20 LYS 51 HE3 -0.02 -0.10 -0.12 -0.04 2.99 2.71 1x5jA20 THR 52 H -0.20 0.21 0.12 -0.55 8.28 7.86 1x5jA20 THR 52 HA -0.81 0.13 0.94 -0.75 4.39 3.89 1x5jA20 THR 52 HB -0.32 0.05 0.04 -0.04 4.32 4.04 1x5jA20 THR 52 HG23 -0.20 -0.02 -0.05 -0.04 1.22 0.91 1x5jA20 ASN 53 H -0.40 0.53 0.35 -0.55 8.53 8.46 1x5jA20 ASN 53 HA -0.14 0.04 0.39 -0.75 4.76 4.30 1x5jA20 ASN 53 HB2 -0.12 0.03 0.01 -0.04 2.88 2.77 1x5jA20 ASN 53 HB3 -0.14 -0.11 0.16 -0.04 2.79 2.66 1x5jA20 ASN 53 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.82 1x5jA20 ASN 53 HD22 -0.08 -0.03 -0.12 -0.04 7.74 7.47 1x5jA20 ILE 54 H -0.20 0.02 -0.20 -0.55 8.25 7.32 1x5jA20 ILE 54 HA -0.09 -0.01 0.77 -0.75 4.18 4.10 1x5jA20 ILE 54 HB -0.08 -0.02 0.08 -0.04 1.89 1.83 1x5jA20 ILE 54 HG12 -0.08 -0.10 -0.28 -0.04 1.49 0.99 1x5jA20 ILE 54 HG13 -0.05 -0.01 -0.06 -0.04 1.21 1.05 1x5jA20 ILE 54 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1x5jA20 ILE 54 HD13 -0.06 0.03 -0.13 -0.04 0.88 0.67 1x5jA20 PRO 55 HA -0.06 0.05 0.30 -0.51 4.44 4.21 1x5jA20 PRO 55 HB2 -0.06 -0.11 0.06 -0.04 2.28 2.13 1x5jA20 PRO 55 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1x5jA20 PRO 55 HG2 -0.08 0.13 -0.21 -0.04 2.03 1.82 1x5jA20 PRO 55 HG3 -0.05 0.02 0.04 -0.04 2.03 1.99 1x5jA20 PRO 55 HD2 -0.08 0.11 0.20 -0.04 3.68 3.87 1x5jA20 PRO 55 HD3 -0.05 0.05 0.16 -0.04 3.65 3.77 1x5jA20 ALA 56 H -0.06 0.02 0.11 -0.55 8.40 7.91 1x5jA20 ALA 56 HA -0.09 0.32 0.61 -0.75 4.34 4.43 1x5jA20 ALA 56 HB3 -0.05 -0.03 0.12 -0.04 1.41 1.41 1x5jA20 ASN 57 H -0.07 -0.00 0.04 -0.55 8.53 7.95 1x5jA20 ASN 57 HA -0.09 0.13 0.58 -0.75 4.76 4.62 1x5jA20 ASN 57 HB2 -0.06 0.04 0.04 -0.04 2.88 2.86 1x5jA20 ASN 57 HB3 -0.05 -0.02 0.10 -0.04 2.79 2.77 1x5jA20 ASN 57 HD21 -0.05 -0.07 0.14 -0.04 7.03 7.01 1x5jA20 ASN 57 HD22 -0.04 0.01 0.08 -0.04 7.74 7.75 1x5jA20 THR 58 H -0.20 0.33 0.19 -0.55 8.28 8.06 1x5jA20 THR 58 HA -0.13 0.12 0.77 -0.75 4.39 4.40 1x5jA20 THR 58 HB -0.18 -0.09 0.10 -0.04 4.32 4.11 1x5jA20 THR 58 HG23 -0.12 -0.02 -0.47 -0.04 1.22 0.57 1x5jA20 LYS 59 H -0.16 0.10 0.13 -0.55 8.42 7.94 1x5jA20 LYS 59 HA -0.15 0.11 0.64 -0.75 4.32 4.16 1x5jA20 LYS 59 HB2 -0.11 -0.01 0.06 -0.04 1.87 1.77 1x5jA20 LYS 59 HB3 -0.09 0.08 0.05 -0.04 1.79 1.79 1x5jA20 LYS 59 HG2 -0.08 -0.06 -0.04 -0.04 1.46 1.24 1x5jA20 LYS 59 HG3 -0.06 0.01 0.02 -0.04 1.46 1.38 1x5jA20 LYS 59 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1x5jA20 LYS 59 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1x5jA20 LYS 59 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 1x5jA20 LYS 59 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1x5jA20 TYR 60 H -0.04 0.11 0.17 -0.55 8.29 7.98 1x5jA20 TYR 60 HA -0.23 0.14 0.72 -0.75 4.56 4.43 1x5jA20 TYR 60 HB2 -0.17 -0.04 0.10 -0.04 3.06 2.92 1x5jA20 TYR 60 HB3 -0.27 0.10 -0.04 -0.04 2.98 2.73 1x5jA20 TYR 60 HD2 -0.20 -0.04 -0.11 -0.04 7.15 6.76 1x5jA20 TYR 60 HE2 -0.16 -0.02 -0.10 -0.04 6.85 6.52 1x5jA20 LYS 61 H -0.31 0.23 0.16 -0.55 8.42 7.95 1x5jA20 LYS 61 HA -0.34 0.17 0.80 -0.75 4.32 4.20 1x5jA20 LYS 61 HB2 -1.69 0.24 0.28 -0.04 1.87 0.66 1x5jA20 LYS 61 HB3 -1.61 -0.07 0.22 -0.04 1.79 0.29 1x5jA20 LYS 61 HG2 -0.35 -0.01 -0.02 -0.04 1.46 1.04 1x5jA20 LYS 61 HG3 -0.49 0.07 0.04 -0.04 1.46 1.03 1x5jA20 LYS 61 HD2 -0.54 0.02 0.05 -0.04 1.69 1.18 1x5jA20 LYS 61 HD3 -0.17 -0.02 0.06 -0.04 1.68 1.51 1x5jA20 LYS 61 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1x5jA20 LYS 61 HE3 0.22 0.02 0.02 -0.04 2.99 3.21 1x5jA20 ASN 62 H -0.50 0.26 0.22 -0.55 8.53 7.96 1x5jA20 ASN 62 HA 0.08 0.19 0.44 -0.75 4.76 4.70 1x5jA20 ASN 62 HB2 0.13 -0.03 -0.11 -0.04 2.88 2.82 1x5jA20 ASN 62 HB3 0.07 0.13 -0.16 -0.04 2.79 2.79 1x5jA20 ASN 62 HD21 -0.05 0.11 -0.47 -0.04 7.03 6.58 1x5jA20 ASN 62 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1x5jA20 ALA 63 H 0.30 0.22 0.13 -0.55 8.40 8.49 1x5jA20 ALA 63 HA 0.21 0.13 0.90 -0.75 4.34 4.83 1x5jA20 ALA 63 HB3 0.16 0.04 0.01 -0.04 1.41 1.58 1x5jA20 ASN 64 H 0.06 0.18 0.15 -0.55 8.53 8.37 1x5jA20 ASN 64 HA 0.14 0.27 0.90 -0.75 4.76 5.32 1x5jA20 ASN 64 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 1x5jA20 ASN 64 HB3 -0.00 0.01 0.05 -0.04 2.79 2.80 1x5jA20 ASN 64 HD21 0.15 0.10 -0.15 -0.04 7.03 7.08 1x5jA20 ASN 64 HD22 0.07 0.02 -0.14 -0.04 7.74 7.65 1x5jA20 ALA 65 H 0.15 0.44 0.22 -0.55 8.40 8.67 1x5jA20 ALA 65 HA 0.07 0.06 0.60 -0.75 4.34 4.31 1x5jA20 ALA 65 HB3 -0.00 0.00 -0.14 -0.04 1.41 1.24 1x5jA20 THR 66 H 0.11 0.20 0.13 -0.55 8.28 8.17 1x5jA20 THR 66 HA 0.24 -0.00 0.81 -0.75 4.39 4.69 1x5jA20 THR 66 HB 0.10 0.06 0.15 -0.04 4.32 4.58 1x5jA20 THR 66 HG23 0.11 0.05 0.15 -0.04 1.22 1.48 1x5jA20 THR 67 H 0.48 0.37 0.29 -0.55 8.28 8.87 1x5jA20 THR 67 HA 0.11 0.07 0.43 -0.75 4.39 4.25 1x5jA20 THR 67 HB 0.05 0.19 0.15 -0.04 4.32 4.67 1x5jA20 THR 67 HG23 0.12 0.01 -0.38 -0.04 1.22 0.93 1x5jA20 LEU 68 H -0.13 0.20 0.12 -0.55 8.37 8.01 1x5jA20 LEU 68 HA -0.69 0.15 0.72 -0.75 4.35 3.78 1x5jA20 LEU 68 HB2 -0.21 0.00 0.16 -0.04 1.64 1.55 1x5jA20 LEU 68 HB3 -0.41 0.16 0.30 -0.04 1.64 1.66 1x5jA20 LEU 68 HG 0.05 -0.08 -0.10 -0.04 1.64 1.47 1x5jA20 LEU 68 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 1x5jA20 LEU 68 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1x5jA20 SER 69 H -0.62 0.12 -0.62 -0.55 8.46 6.79 1x5jA20 SER 69 HA -1.21 0.16 0.59 -0.75 4.49 3.28 1x5jA20 SER 69 HB2 -0.28 -0.02 -0.12 -0.04 3.95 3.49 1x5jA20 SER 69 HB3 -0.44 0.15 0.12 -0.04 3.93 3.73 1x5jA20 TYR 70 H -0.05 0.86 0.29 -0.55 8.29 8.84 1x5jA20 TYR 70 HA 0.01 0.14 0.94 -0.75 4.56 4.89 1x5jA20 TYR 70 HB2 0.40 0.02 -0.10 -0.04 3.06 3.34 1x5jA20 TYR 70 HB3 0.52 0.03 0.06 -0.04 2.98 3.55 1x5jA20 TYR 70 HD2 0.05 -0.05 -0.03 -0.04 7.15 7.08 1x5jA20 TYR 70 HE2 -0.17 0.04 -0.08 -0.04 6.85 6.60 1x5jA20 LEU 71 H -0.00 0.19 0.10 -0.55 8.37 8.11 1x5jA20 LEU 71 HA -0.41 0.09 1.00 -0.75 4.35 4.28 1x5jA20 LEU 71 HB2 -0.16 -0.05 -0.02 -0.04 1.64 1.37 1x5jA20 LEU 71 HB3 -0.13 -0.01 0.13 -0.04 1.64 1.60 1x5jA20 LEU 71 HG -0.25 0.11 -0.48 -0.04 1.64 0.98 1x5jA20 LEU 71 HD13 -0.18 -0.06 -0.24 -0.04 0.93 0.41 1x5jA20 LEU 71 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 1x5jA20 VAL 72 H -0.69 0.54 0.33 -0.55 8.24 7.86 1x5jA20 VAL 72 HA -0.83 0.06 0.56 -0.75 4.13 3.17 1x5jA20 VAL 72 HB -0.69 -0.03 0.01 -0.04 2.12 1.37 1x5jA20 VAL 72 HG13 -0.78 0.01 -0.19 -0.04 0.97 -0.03 1x5jA20 VAL 72 HG23 -1.04 -0.01 -0.10 -0.04 0.95 -0.24 1x5jA20 THR 73 H -0.34 0.23 0.18 -0.55 8.28 7.80 1x5jA20 THR 73 HA -0.21 0.24 0.93 -0.75 4.39 4.59 1x5jA20 THR 73 HB -0.10 -0.01 0.05 -0.04 4.32 4.23 1x5jA20 THR 73 HG23 -0.14 0.03 -0.18 -0.04 1.22 0.90 1x5jA20 GLY 74 H -0.15 0.36 0.20 -0.55 8.43 8.30 1x5jA20 GLY 74 HA2 -0.06 0.00 0.36 -0.51 4.01 3.81 1x5jA20 GLY 74 HA3 -0.01 0.17 0.84 -0.51 4.01 4.49 1x5jA20 LEU 75 H -0.16 0.06 0.19 -0.55 8.37 7.91 1x5jA20 LEU 75 HA -0.25 0.20 0.86 -0.75 4.35 4.41 1x5jA20 LEU 75 HB2 -0.25 0.01 -0.10 -0.04 1.64 1.26 1x5jA20 LEU 75 HB3 -0.71 0.04 -0.00 -0.04 1.64 0.92 1x5jA20 LEU 75 HG -0.27 -0.13 -0.68 -0.04 1.64 0.51 1x5jA20 LEU 75 HD13 -0.11 -0.00 -0.30 -0.04 0.93 0.47 1x5jA20 LEU 75 HD23 -0.64 0.05 -0.20 -0.04 0.89 0.07 1x5jA20 LYS 76 H -0.04 0.10 0.10 -0.55 8.42 8.03 1x5jA20 LYS 76 HA 0.09 0.12 0.67 -0.75 4.32 4.45 1x5jA20 LYS 76 HB2 0.32 -0.06 0.08 -0.04 1.87 2.18 1x5jA20 LYS 76 HB3 0.15 0.12 -0.04 -0.04 1.79 1.98 1x5jA20 LYS 76 HG2 0.11 0.01 -0.01 -0.04 1.46 1.53 1x5jA20 LYS 76 HG3 0.17 -0.02 -0.04 -0.04 1.46 1.53 1x5jA20 LYS 76 HD2 0.11 0.01 0.00 -0.04 1.69 1.77 1x5jA20 LYS 76 HD3 0.08 0.02 0.00 -0.04 1.68 1.74 1x5jA20 LYS 76 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 1x5jA20 LYS 76 HE3 0.08 -0.01 -0.02 -0.04 2.99 2.99 1x5jA20 PRO 77 HA 0.12 0.15 0.45 -0.51 4.44 4.65 1x5jA20 PRO 77 HB2 0.09 -0.22 0.11 -0.04 2.28 2.22 1x5jA20 PRO 77 HB3 0.17 0.06 0.15 -0.04 2.02 2.36 1x5jA20 PRO 77 HG2 0.08 0.02 0.11 -0.04 2.03 2.20 1x5jA20 PRO 77 HG3 0.10 -0.00 0.12 -0.04 2.03 2.20 1x5jA20 PRO 77 HD2 0.11 0.07 0.22 -0.04 3.68 4.04 1x5jA20 PRO 77 HD3 0.16 0.20 0.22 -0.04 3.65 4.19 1x5jA20 ASN 78 H 0.10 0.34 -0.17 -0.55 8.53 8.25 1x5jA20 ASN 78 HA 0.07 0.13 0.29 -0.75 4.76 4.49 1x5jA20 ASN 78 HB2 0.07 -0.15 -0.08 -0.04 2.88 2.68 1x5jA20 ASN 78 HB3 0.06 0.13 0.02 -0.04 2.79 2.95 1x5jA20 ASN 78 HD21 0.03 0.03 0.12 -0.04 7.03 7.17 1x5jA20 ASN 78 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 1x5jA20 THR 79 H 0.10 0.15 -0.00 -0.55 8.28 7.97 1x5jA20 THR 79 HA 0.05 0.12 0.71 -0.75 4.39 4.51 1x5jA20 THR 79 HB 0.30 0.18 -0.18 -0.04 4.32 4.57 1x5jA20 THR 79 HG23 -0.03 -0.05 -0.13 -0.04 1.22 0.97 1x5jA20 LEU 80 H -0.02 0.15 0.13 -0.55 8.37 8.09 1x5jA20 LEU 80 HA 0.07 0.18 0.83 -0.75 4.35 4.67 1x5jA20 LEU 80 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.57 1x5jA20 LEU 80 HB3 -0.06 -0.04 0.14 -0.04 1.64 1.63 1x5jA20 LEU 80 HG 0.01 0.08 -0.26 -0.04 1.64 1.43 1x5jA20 LEU 80 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1x5jA20 LEU 80 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 1x5jA20 TYR 81 H 0.11 0.35 0.22 -0.55 8.29 8.42 1x5jA20 TYR 81 HA -0.10 0.19 1.07 -0.75 4.56 4.97 1x5jA20 TYR 81 HB2 -0.23 0.05 0.07 -0.04 3.06 2.91 1x5jA20 TYR 81 HB3 -0.46 0.07 0.04 -0.04 2.98 2.59 1x5jA20 TYR 81 HD2 0.08 0.05 -0.25 -0.04 7.15 6.98 1x5jA20 TYR 81 HE2 0.10 0.04 -0.09 -0.04 6.85 6.86 1x5jA20 GLU 82 H -0.11 0.40 0.26 -0.55 8.60 8.61 1x5jA20 GLU 82 HA -0.29 0.19 0.84 -0.75 4.29 4.28 1x5jA20 GLU 82 HB2 -0.01 -0.09 0.05 -0.04 2.09 1.99 1x5jA20 GLU 82 HB3 -0.04 0.04 -0.12 -0.04 1.99 1.83 1x5jA20 GLU 82 HG2 -0.11 0.03 -0.12 -0.04 2.34 2.11 1x5jA20 GLU 82 HG3 0.11 -0.01 -0.25 -0.04 2.34 2.15 1x5jA20 PHE 83 H -0.16 0.26 0.08 -0.55 8.34 7.97 1x5jA20 PHE 83 HA 0.14 0.24 0.94 -0.75 4.62 5.19 1x5jA20 PHE 83 HB2 0.01 0.18 0.11 -0.04 3.15 3.40 1x5jA20 PHE 83 HB3 0.05 -0.03 -0.04 -0.04 3.06 3.00 1x5jA20 PHE 83 HD2 0.08 0.06 -0.06 -0.04 7.28 7.32 1x5jA20 PHE 83 HE2 -0.12 -0.02 -0.15 -0.04 7.38 7.05 1x5jA20 PHE 83 HZ -0.19 -0.03 -0.18 -0.04 7.32 6.88 1x5jA20 SER 84 H 0.26 0.44 0.25 -0.55 8.46 8.86 1x5jA20 SER 84 HA 0.09 0.18 0.68 -0.75 4.49 4.69 1x5jA20 SER 84 HB2 0.27 0.01 0.01 -0.04 3.95 4.19 1x5jA20 SER 84 HB3 0.01 0.04 -0.19 -0.04 3.93 3.76 1x5jA20 VAL 85 H 0.05 0.24 0.16 -0.55 8.24 8.14 1x5jA20 VAL 85 HA -0.08 0.22 0.90 -0.75 4.13 4.42 1x5jA20 VAL 85 HB -0.72 -0.04 -0.05 -0.04 2.12 1.27 1x5jA20 VAL 85 HG13 -1.56 -0.02 -0.04 -0.04 0.97 -0.69 1x5jA20 VAL 85 HG23 -0.66 0.02 -0.44 -0.04 0.95 -0.17 1x5jA20 MET 86 H -0.16 0.21 0.22 -0.55 8.47 8.20 1x5jA20 MET 86 HA -0.26 0.12 0.79 -0.75 4.52 4.42 1x5jA20 MET 86 HB2 -0.74 0.18 0.09 -0.04 2.15 1.64 1x5jA20 MET 86 HB3 -1.06 0.00 -0.20 -0.04 2.03 0.73 1x5jA20 MET 86 HG2 -0.51 0.23 0.10 -0.04 2.63 2.41 1x5jA20 MET 86 HG3 -0.45 -0.10 -0.24 -0.04 2.56 1.72 1x5jA20 MET 86 HE3 -0.45 0.02 -0.07 -0.04 2.10 1.56 1x5jA20 VAL 87 H -0.22 0.19 0.19 -0.55 8.24 7.86 1x5jA20 VAL 87 HA -0.29 0.25 1.03 -0.75 4.13 4.36 1x5jA20 VAL 87 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 1x5jA20 VAL 87 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.71 1x5jA20 VAL 87 HG23 -0.31 -0.00 -0.13 -0.04 0.95 0.47 1x5jA20 THR 88 H -0.52 0.42 0.31 -0.55 8.28 7.94 1x5jA20 THR 88 HA -0.25 0.19 0.98 -0.75 4.39 4.56 1x5jA20 THR 88 HB -1.00 -0.01 0.08 -0.04 4.32 3.34 1x5jA20 THR 88 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 1x5jA20 LYS 89 H -0.12 0.72 0.07 -0.55 8.42 8.54 1x5jA20 LYS 89 HA -0.05 0.24 0.95 -0.75 4.32 4.71 1x5jA20 LYS 89 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.76 1x5jA20 LYS 89 HB3 -0.04 0.00 0.25 -0.04 1.79 1.96 1x5jA20 LYS 89 HG2 -0.11 0.05 -0.25 -0.04 1.46 1.11 1x5jA20 LYS 89 HG3 -0.07 -0.02 -0.10 -0.04 1.46 1.23 1x5jA20 LYS 89 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.46 1x5jA20 LYS 89 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.61 1x5jA20 LYS 89 HE2 -0.04 0.03 0.12 -0.04 2.99 3.05 1x5jA20 LYS 89 HE3 -0.02 -0.06 -0.22 -0.04 2.99 2.64 1x5jA20 GLY 90 H 0.06 0.19 -0.17 -0.55 8.43 7.96 1x5jA20 GLY 90 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 1x5jA20 GLY 90 HA3 0.02 0.11 0.64 -0.51 4.01 4.27 1x5jA20 ARG 91 H -0.01 0.33 0.22 -0.55 8.46 8.45 1x5jA20 ARG 91 HA -0.01 0.20 0.79 -0.75 4.34 4.58 1x5jA20 ARG 91 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.91 1x5jA20 ARG 91 HB3 -0.01 0.00 0.09 -0.04 1.80 1.84 1x5jA20 ARG 91 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.51 1x5jA20 ARG 91 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 1x5jA20 ARG 91 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1x5jA20 ARG 91 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1x5jA20 ARG 92 H -0.03 0.11 -0.11 -0.55 8.46 7.87 1x5jA20 ARG 92 HA -0.05 0.19 0.74 -0.75 4.34 4.47 1x5jA20 ARG 92 HB2 -0.05 -0.00 0.09 -0.04 1.90 1.89 1x5jA20 ARG 92 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.70 1x5jA20 ARG 92 HG2 -0.03 -0.05 -0.08 -0.04 1.67 1.46 1x5jA20 ARG 92 HG3 -0.04 0.05 0.02 -0.04 1.67 1.66 1x5jA20 ARG 92 HD2 -0.04 0.22 -0.02 -0.04 3.22 3.34 1x5jA20 ARG 92 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.10 1x5jA20 SER 93 H -0.09 0.23 0.24 -0.55 8.46 8.29 1x5jA20 SER 93 HA -0.18 0.16 0.73 -0.75 4.49 4.45 1x5jA20 SER 93 HB2 -0.23 0.11 0.07 -0.04 3.95 3.86 1x5jA20 SER 93 HB3 -0.13 0.06 -0.24 -0.04 3.93 3.58 1x5jA20 SER 94 H -0.25 0.48 0.28 -0.55 8.46 8.42 1x5jA20 SER 94 HA -0.15 0.19 0.90 -0.75 4.49 4.68 1x5jA20 SER 94 HB2 -0.13 0.02 -0.00 -0.04 3.95 3.79 1x5jA20 SER 94 HB3 -0.13 -0.12 -0.41 -0.04 3.93 3.23 1x5jA20 THR 95 H -0.15 0.12 0.15 -0.55 8.28 7.86 1x5jA20 THR 95 HA -0.29 0.10 0.41 -0.75 4.39 3.86 1x5jA20 THR 95 HB -0.01 -0.06 0.16 -0.04 4.32 4.38 1x5jA20 THR 95 HG23 -0.05 0.02 0.05 -0.04 1.22 1.20 1x5jA20 TRP 96 H 0.09 0.12 0.12 -0.55 7.97 7.75 1x5jA20 TRP 96 HA -0.08 0.21 0.84 -0.75 4.62 4.83 1x5jA20 TRP 96 HB2 -0.08 -0.03 0.17 -0.04 3.23 3.24 1x5jA20 TRP 96 HB3 -0.08 0.04 0.01 -0.04 3.23 3.15 1x5jA20 TRP 96 HD1 -0.10 -0.03 0.02 -0.04 7.22 7.07 1x5jA20 TRP 96 HE1 -0.12 -0.01 -0.05 -0.04 10.20 9.98 1x5jA20 TRP 96 HE3 -0.09 -0.04 -0.25 -0.04 7.59 7.17 1x5jA20 TRP 96 HZ2 -0.09 -0.01 -0.08 -0.04 7.44 7.22 1x5jA20 TRP 96 HZ3 -0.04 0.21 0.00 -0.04 7.13 7.25 1x5jA20 TRP 96 HH2 -0.04 -0.02 -0.11 -0.04 7.19 6.98 1x5jA20 SER 97 H 0.03 0.39 0.26 -0.55 8.46 8.60 1x5jA20 SER 97 HA 0.03 0.02 0.32 -0.75 4.49 4.10 1x5jA20 SER 97 HB2 0.01 -0.09 0.08 -0.04 3.95 3.91 1x5jA20 SER 97 HB3 -0.03 0.12 0.10 -0.04 3.93 4.08 1x5jA20 MET 98 H 0.04 0.05 0.16 -0.55 8.47 8.17 1x5jA20 MET 98 HA 0.05 0.00 0.40 -0.75 4.52 4.21 1x5jA20 MET 98 HB2 0.04 0.08 -0.03 -0.04 2.15 2.20 1x5jA20 MET 98 HB3 0.04 -0.01 0.15 -0.04 2.03 2.17 1x5jA20 MET 98 HG2 0.04 -0.10 0.15 -0.04 2.63 2.68 1x5jA20 MET 98 HG3 0.05 0.09 0.02 -0.04 2.56 2.68 1x5jA20 MET 98 HE3 0.05 0.04 -0.02 -0.04 2.10 2.13 1x5jA20 THR 99 H 0.03 0.05 0.19 -0.55 8.28 7.99 1x5jA20 THR 99 HA -0.02 0.25 0.64 -0.75 4.39 4.50 1x5jA20 THR 99 HB -0.08 -0.07 0.15 -0.04 4.32 4.29 1x5jA20 THR 99 HG23 -0.36 0.02 -0.13 -0.04 1.22 0.71 1x5jA20 ALA 100 H 0.01 0.57 0.31 -0.55 8.40 8.74 1x5jA20 ALA 100 HA 0.02 0.05 0.66 -0.75 4.34 4.32 1x5jA20 ALA 100 HB3 0.11 0.00 -0.14 -0.04 1.41 1.34 1x5jA20 HIS 101 H 0.10 0.17 0.19 -0.55 8.41 8.32 1x5jA20 HIS 101 HA -0.02 0.27 0.86 -0.75 4.63 4.99 1x5jA20 HIS 101 HB2 0.01 -0.03 0.14 -0.04 3.26 3.34 1x5jA20 HIS 101 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.11 1x5jA20 HIS 101 HD2 -0.06 0.07 -0.22 -0.04 6.97 6.72 1x5jA20 HIS 101 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1x5jA20 GLY 102 H 0.08 0.39 0.20 -0.55 8.43 8.54 1x5jA20 GLY 102 HA2 0.08 0.12 0.84 -0.51 4.01 4.54 1x5jA20 GLY 102 HA3 0.15 0.04 0.17 -0.51 4.01 3.86 1x5jA20 THR 103 H 0.01 0.16 0.11 -0.55 8.28 8.01 1x5jA20 THR 103 HA 0.05 0.33 0.94 -0.75 4.39 4.96 1x5jA20 THR 103 HB -0.01 -0.03 0.06 -0.04 4.32 4.31 1x5jA20 THR 103 HG23 0.03 0.06 -0.16 -0.04 1.22 1.10 1x5jA20 THR 104 H 0.03 0.31 0.27 -0.55 8.28 8.34 1x5jA20 THR 104 HA -0.22 0.09 0.50 -0.75 4.39 4.01 1x5jA20 THR 104 HB 0.02 -0.05 0.16 -0.04 4.32 4.40 1x5jA20 THR 104 HG23 -0.08 0.01 -0.12 -0.04 1.22 1.00 1x5jA20 PHE 105 H -0.12 0.12 0.01 -0.55 8.34 7.80 1x5jA20 PHE 105 HA 0.04 0.12 0.46 -0.75 4.62 4.49 1x5jA20 PHE 105 HB2 0.06 -0.08 -0.04 -0.04 3.15 3.05 1x5jA20 PHE 105 HB3 0.03 0.04 0.06 -0.04 3.06 3.16 1x5jA20 PHE 105 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.13 1x5jA20 PHE 105 HE2 0.02 0.06 -0.10 -0.04 7.38 7.31 1x5jA20 PHE 105 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1x5jA20 GLU 106 H 0.21 0.13 0.15 -0.55 8.60 8.54 1x5jA20 GLU 106 HA 0.09 0.01 0.49 -0.75 4.29 4.12 1x5jA20 GLU 106 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1x5jA20 GLU 106 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.88 1x5jA20 GLU 106 HG2 0.05 0.01 0.02 -0.04 2.34 2.39 1x5jA20 GLU 106 HG3 0.09 0.00 0.04 -0.04 2.34 2.43 1x5jA20 LEU 107 H 0.03 0.04 0.18 -0.55 8.37 8.08 1x5jA20 LEU 107 HA -0.13 0.21 0.85 -0.75 4.35 4.53 1x5jA20 LEU 107 HB2 -0.29 -0.01 0.03 -0.04 1.64 1.33 1x5jA20 LEU 107 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 1x5jA20 LEU 107 HG -0.11 0.05 -0.36 -0.04 1.64 1.18 1x5jA20 LEU 107 HD13 -0.60 -0.00 -0.01 -0.04 0.93 0.28 1x5jA20 LEU 107 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1x5jA20 SER 108 H -0.00 -0.00 0.13 -0.55 8.46 8.04 1x5jA20 SER 108 HA -0.01 0.05 0.34 -0.75 4.49 4.11 1x5jA20 SER 108 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1x5jA20 SER 108 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1x5jA20 GLY 109 H -0.00 -0.06 -0.37 -0.55 8.43 7.45 1x5jA20 GLY 109 HA2 -0.01 0.22 0.88 -0.51 4.01 4.59 1x5jA20 GLY 109 HA3 -0.01 -0.02 0.19 -0.51 4.01 3.66 1x5jA20 PRO 110 HA -0.03 0.04 0.40 -0.51 4.44 4.34 1x5jA20 PRO 110 HB2 -0.03 -0.01 -0.09 -0.04 2.28 2.11 1x5jA20 PRO 110 HB3 -0.03 0.04 0.05 -0.04 2.02 2.05 1x5jA20 PRO 110 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1x5jA20 PRO 110 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1x5jA20 PRO 110 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1x5jA20 PRO 110 HD3 -0.02 0.18 0.18 -0.04 3.65 3.96 1x5jA20 SER 111 H -0.05 0.05 0.15 -0.55 8.46 8.06 1x5jA20 SER 111 HA -0.05 0.22 0.92 -0.75 4.49 4.83 1x5jA20 SER 111 HB2 -0.11 -0.02 0.12 -0.04 3.95 3.91 1x5jA20 SER 111 HB3 -0.10 -0.02 0.05 -0.04 3.93 3.82 1x5jA20 SER 112 H -0.09 0.08 0.10 -0.55 8.46 8.00 1x5jA20 SER 112 HA -0.10 0.20 0.95 -0.75 4.49 4.79 1x5jA20 SER 112 HB2 -0.16 -0.02 0.20 -0.04 3.95 3.93 1x5jA20 SER 112 HB3 -0.11 0.06 0.11 -0.04 3.93 3.95 1x5jA20 GLY 113 H -0.05 0.21 -0.15 -0.55 8.43 7.89 1x5jA20 GLY 113 HA2 -0.03 0.22 0.62 -0.51 4.01 4.31 1x5jA20 GLY 113 HA3 -0.03 0.06 0.12 -0.51 4.01 3.65