============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 12 0.900 -21.831 -14.671 -11.886 -99.200 -91.000 TYR 35 0.840 14.012 -2.053 -3.831 -99.200 -91.000 TRP 38 1.040 1.306 -5.667 -0.629 -99.200 -91.000 TRP6 38 1.020 2.705 -4.897 -2.365 -99.200 -91.000 PHE 46 1.000 -14.715 -14.806 -7.081 -99.200 -91.000 PHE 51 1.000 -1.906 -7.035 -3.772 -99.200 -91.000 TYR 55 0.840 2.821 9.570 -2.954 -99.200 -91.000 TRP 64 1.040 -3.638 9.076 2.972 -99.200 -91.000 TRP6 64 1.020 -1.916 7.497 3.303 -99.200 -91.000 TYR 89 0.840 7.836 10.743 0.770 -99.200 -91.000 PHE 91 1.000 6.135 5.173 0.638 -99.200 -91.000 TYR 111 0.840 12.802 5.666 3.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4zA20 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 1x4zA20 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1x4zA20 SER 2 H -0.00 0.24 0.03 -0.55 8.46 8.17 1x4zA20 SER 2 HA -0.00 0.08 0.78 -0.75 4.49 4.59 1x4zA20 SER 2 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 1x4zA20 SER 2 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.83 1x4zA20 SER 3 H -0.00 0.15 0.11 -0.55 8.46 8.18 1x4zA20 SER 3 HA -0.00 0.03 0.32 -0.75 4.49 4.09 1x4zA20 SER 3 HB2 -0.00 0.24 0.13 -0.04 3.95 4.28 1x4zA20 SER 3 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1x4zA20 GLY 4 H -0.00 0.01 -0.13 -0.55 8.43 7.76 1x4zA20 GLY 4 HA2 -0.00 0.17 0.65 -0.51 4.01 4.32 1x4zA20 GLY 4 HA3 -0.00 0.00 0.18 -0.51 4.01 3.67 1x4zA20 SER 5 H -0.00 0.23 0.16 -0.55 8.46 8.30 1x4zA20 SER 5 HA -0.00 0.12 0.92 -0.75 4.49 4.77 1x4zA20 SER 5 HB2 -0.00 0.06 0.04 -0.04 3.95 4.00 1x4zA20 SER 5 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.77 1x4zA20 SER 6 H -0.00 0.10 0.12 -0.55 8.46 8.13 1x4zA20 SER 6 HA -0.00 0.14 0.61 -0.75 4.49 4.48 1x4zA20 SER 6 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 1x4zA20 SER 6 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 1x4zA20 GLY 7 H -0.00 0.23 0.21 -0.55 8.43 8.32 1x4zA20 GLY 7 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1x4zA20 GLY 7 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 1x4zA20 SER 8 H -0.01 0.26 0.17 -0.55 8.46 8.34 1x4zA20 SER 8 HA -0.01 0.13 0.74 -0.75 4.49 4.60 1x4zA20 SER 8 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.85 1x4zA20 SER 8 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1x4zA20 GLN 9 H -0.02 0.17 0.15 -0.55 8.47 8.22 1x4zA20 GLN 9 HA -0.01 0.22 0.97 -0.75 4.36 4.79 1x4zA20 GLN 9 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1x4zA20 GLN 9 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 1x4zA20 GLN 9 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.33 1x4zA20 GLN 9 HG3 -0.02 0.08 -0.23 -0.04 2.39 2.18 1x4zA20 GLN 9 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1x4zA20 GLN 9 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1x4zA20 PRO 10 HA -0.06 0.00 0.44 -0.51 4.44 4.31 1x4zA20 PRO 10 HB2 -0.01 0.07 -0.13 -0.04 2.28 2.17 1x4zA20 PRO 10 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1x4zA20 PRO 10 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1x4zA20 PRO 10 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1x4zA20 PRO 10 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1x4zA20 PRO 10 HD3 -0.01 0.17 0.20 -0.04 3.65 3.96 1x4zA20 ASP 11 H -0.17 0.02 0.18 -0.55 8.40 7.89 1x4zA20 ASP 11 HA -0.02 0.24 0.89 -0.75 4.63 4.98 1x4zA20 ASP 11 HB2 -0.13 0.04 0.04 -0.04 2.71 2.62 1x4zA20 ASP 11 HB3 -0.28 -0.03 0.08 -0.04 2.70 2.43 1x4zA20 HIS 12 H -0.31 -0.02 0.13 -0.55 8.41 7.67 1x4zA20 HIS 12 HA 0.10 0.08 0.56 -0.75 4.63 4.61 1x4zA20 HIS 12 HB2 0.04 -0.03 0.21 -0.04 3.26 3.44 1x4zA20 HIS 12 HB3 0.06 0.10 0.08 -0.04 3.20 3.40 1x4zA20 HIS 12 HD2 0.06 0.04 -0.07 -0.04 6.97 6.96 1x4zA20 HIS 12 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1x4zA20 GLY 13 H 0.12 0.19 0.25 -0.55 8.43 8.44 1x4zA20 GLY 13 HA2 0.04 0.12 0.50 -0.51 4.01 4.15 1x4zA20 GLY 13 HA3 0.01 0.04 0.28 -0.51 4.01 3.84 1x4zA20 ARG 14 H 0.01 0.12 0.07 -0.55 8.46 8.10 1x4zA20 ARG 14 HA 0.02 0.15 0.53 -0.75 4.34 4.29 1x4zA20 ARG 14 HB2 -0.00 -0.03 0.23 -0.04 1.90 2.05 1x4zA20 ARG 14 HB3 0.00 0.05 0.16 -0.04 1.80 1.97 1x4zA20 ARG 14 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1x4zA20 ARG 14 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1x4zA20 ARG 14 HD2 0.01 -0.06 0.10 -0.04 3.22 3.22 1x4zA20 ARG 14 HD3 -0.00 0.01 0.08 -0.04 3.22 3.26 1x4zA20 LEU 15 H 0.00 0.53 -0.16 -0.55 8.37 8.20 1x4zA20 LEU 15 HA -0.07 0.07 0.47 -0.75 4.35 4.06 1x4zA20 LEU 15 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 1x4zA20 LEU 15 HB3 -0.13 0.10 0.16 -0.04 1.64 1.72 1x4zA20 LEU 15 HG -0.19 -0.10 -0.13 -0.04 1.64 1.18 1x4zA20 LEU 15 HD13 -0.92 -0.00 -0.05 -0.04 0.93 -0.08 1x4zA20 LEU 15 HD23 -0.33 -0.01 0.04 -0.04 0.89 0.55 1x4zA20 SER 16 H -0.05 0.43 0.28 -0.55 8.46 8.58 1x4zA20 SER 16 HA 0.01 0.16 0.75 -0.75 4.49 4.65 1x4zA20 SER 16 HB2 -0.01 -0.08 0.00 -0.04 3.95 3.81 1x4zA20 SER 16 HB3 -0.00 0.08 0.04 -0.04 3.93 4.01 1x4zA20 PRO 17 HA 0.04 -0.02 0.27 -0.51 4.44 4.22 1x4zA20 PRO 17 HB2 0.01 0.23 -0.23 -0.04 2.28 2.25 1x4zA20 PRO 17 HB3 0.01 -0.02 -0.26 -0.04 2.02 1.71 1x4zA20 PRO 17 HG2 0.00 0.02 -0.05 -0.04 2.03 1.97 1x4zA20 PRO 17 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1x4zA20 PRO 17 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 1x4zA20 PRO 17 HD3 0.01 0.17 0.12 -0.04 3.65 3.91 1x4zA20 PRO 18 HA 0.04 -0.20 -0.18 -0.51 4.44 3.58 1x4zA20 PRO 18 HB2 0.06 0.11 -0.01 -0.04 2.28 2.40 1x4zA20 PRO 18 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 1x4zA20 PRO 18 HG2 0.02 0.14 -0.10 -0.04 2.03 2.05 1x4zA20 PRO 18 HG3 0.01 -0.12 -0.26 -0.04 2.03 1.62 1x4zA20 PRO 18 HD2 0.02 0.13 -0.21 -0.04 3.68 3.57 1x4zA20 PRO 18 HD3 0.03 0.04 0.05 -0.04 3.65 3.74 1x4zA20 GLU 19 H 0.05 0.22 0.02 -0.55 8.60 8.34 1x4zA20 GLU 19 HA 0.02 0.15 0.87 -0.75 4.29 4.56 1x4zA20 GLU 19 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 1x4zA20 GLU 19 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1x4zA20 GLU 19 HG2 0.04 -0.20 0.13 -0.04 2.34 2.28 1x4zA20 GLU 19 HG3 0.04 0.28 -0.38 -0.04 2.34 2.24 1x4zA20 ALA 20 H 0.01 0.05 0.16 -0.55 8.40 8.07 1x4zA20 ALA 20 HA 0.00 0.21 0.46 -0.75 4.34 4.26 1x4zA20 ALA 20 HB3 -0.02 -0.04 -0.09 -0.04 1.41 1.23 1x4zA20 PRO 21 HA 0.09 -0.14 0.54 -0.51 4.44 4.42 1x4zA20 PRO 21 HB2 0.16 0.05 -0.14 -0.04 2.28 2.31 1x4zA20 PRO 21 HB3 0.17 -0.08 0.05 -0.04 2.02 2.12 1x4zA20 PRO 21 HG2 -0.06 0.11 0.04 -0.04 2.03 2.08 1x4zA20 PRO 21 HG3 -0.04 -0.09 -0.22 -0.04 2.03 1.63 1x4zA20 PRO 21 HD2 -0.02 0.24 0.37 -0.04 3.68 4.24 1x4zA20 PRO 21 HD3 0.06 0.08 0.25 -0.04 3.65 4.00 1x4zA20 ASP 22 H 0.09 0.50 0.26 -0.55 8.40 8.71 1x4zA20 ASP 22 HA 0.05 0.02 0.38 -0.75 4.63 4.32 1x4zA20 ASP 22 HB2 0.05 0.13 0.23 -0.04 2.71 3.08 1x4zA20 ASP 22 HB3 0.07 -0.14 0.08 -0.04 2.70 2.67 1x4zA20 ARG 23 H 0.06 0.05 0.17 -0.55 8.46 8.19 1x4zA20 ARG 23 HA 0.07 0.25 0.65 -0.75 4.34 4.56 1x4zA20 ARG 23 HB2 0.06 -0.05 0.08 -0.04 1.90 1.95 1x4zA20 ARG 23 HB3 0.06 -0.08 0.15 -0.04 1.80 1.89 1x4zA20 ARG 23 HG2 0.09 0.10 -0.24 -0.04 1.67 1.59 1x4zA20 ARG 23 HG3 0.10 0.20 -0.08 -0.04 1.67 1.84 1x4zA20 ARG 23 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.14 1x4zA20 ARG 23 HD3 0.09 -0.12 -0.02 -0.04 3.22 3.12 1x4zA20 PRO 24 HA 0.19 0.16 0.37 -0.51 4.44 4.65 1x4zA20 PRO 24 HB2 0.15 0.04 -0.19 -0.04 2.28 2.24 1x4zA20 PRO 24 HB3 0.18 -0.04 -0.16 -0.04 2.02 1.95 1x4zA20 PRO 24 HG2 0.17 0.09 -0.02 -0.04 2.03 2.24 1x4zA20 PRO 24 HG3 0.08 -0.13 -0.22 -0.04 2.03 1.73 1x4zA20 PRO 24 HD2 0.10 0.23 0.33 -0.04 3.68 4.30 1x4zA20 PRO 24 HD3 0.07 0.23 0.26 -0.04 3.65 4.16 1x4zA20 THR 25 H 0.09 0.55 0.33 -0.55 8.28 8.70 1x4zA20 THR 25 HA 0.06 0.15 0.77 -0.75 4.39 4.62 1x4zA20 THR 25 HB 0.03 0.08 0.13 -0.04 4.32 4.53 1x4zA20 THR 25 HG23 0.01 -0.05 -0.06 -0.04 1.22 1.07 1x4zA20 ILE 26 H 0.03 0.16 0.15 -0.55 8.25 8.04 1x4zA20 ILE 26 HA -0.22 0.22 0.95 -0.75 4.18 4.38 1x4zA20 ILE 26 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 1x4zA20 ILE 26 HG12 0.10 -0.07 -0.12 -0.04 1.49 1.37 1x4zA20 ILE 26 HG13 0.21 0.13 -0.13 -0.04 1.21 1.38 1x4zA20 ILE 26 HG23 -0.75 -0.01 -0.11 -0.04 0.93 0.03 1x4zA20 ILE 26 HD13 -0.03 0.02 -0.42 -0.04 0.88 0.40 1x4zA20 SER 27 H -0.15 0.63 0.24 -0.55 8.46 8.64 1x4zA20 SER 27 HA 0.01 0.20 0.94 -0.75 4.49 4.89 1x4zA20 SER 27 HB2 0.08 0.14 0.04 -0.04 3.95 4.17 1x4zA20 SER 27 HB3 0.12 -0.02 -0.01 -0.04 3.93 3.98 1x4zA20 THR 28 H 0.07 0.18 0.12 -0.55 8.28 8.11 1x4zA20 THR 28 HA 0.01 0.14 0.73 -0.75 4.39 4.52 1x4zA20 THR 28 HB 0.08 -0.01 0.19 -0.04 4.32 4.54 1x4zA20 THR 28 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1x4zA20 ALA 29 H -0.18 0.25 0.31 -0.55 8.40 8.23 1x4zA20 ALA 29 HA -0.28 0.21 0.80 -0.75 4.34 4.32 1x4zA20 ALA 29 HB3 -1.32 -0.02 -0.23 -0.04 1.41 -0.20 1x4zA20 SER 30 H -0.13 0.36 0.24 -0.55 8.46 8.38 1x4zA20 SER 30 HA -0.04 0.17 0.39 -0.75 4.49 4.26 1x4zA20 SER 30 HB2 -0.12 -0.06 -0.28 -0.04 3.95 3.45 1x4zA20 SER 30 HB3 -0.04 -0.24 0.12 -0.04 3.93 3.72 1x4zA20 GLU 31 H -0.01 0.17 0.16 -0.55 8.60 8.38 1x4zA20 GLU 31 HA 0.04 0.25 0.54 -0.75 4.29 4.37 1x4zA20 GLU 31 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1x4zA20 GLU 31 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 1x4zA20 GLU 31 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 1x4zA20 GLU 31 HG3 0.01 0.02 -0.28 -0.04 2.34 2.05 1x4zA20 THR 32 H -0.01 -0.05 -0.19 -0.55 8.28 7.47 1x4zA20 THR 32 HA 0.02 0.28 0.80 -0.75 4.39 4.73 1x4zA20 THR 32 HB -0.01 -0.08 0.14 -0.04 4.32 4.33 1x4zA20 THR 32 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1x4zA20 SER 33 H -0.04 0.01 -0.27 -0.55 8.46 7.62 1x4zA20 SER 33 HA -0.06 0.41 0.76 -0.75 4.49 4.85 1x4zA20 SER 33 HB2 -0.11 0.07 -0.63 -0.04 3.95 3.24 1x4zA20 SER 33 HB3 -0.07 -0.13 -0.33 -0.04 3.93 3.36 1x4zA20 VAL 34 H -0.18 0.41 0.17 -0.55 8.24 8.09 1x4zA20 VAL 34 HA -0.30 -0.11 0.88 -0.75 4.13 3.85 1x4zA20 VAL 34 HB -0.54 0.15 0.07 -0.04 2.12 1.76 1x4zA20 VAL 34 HG13 -0.28 -0.01 -0.23 -0.04 0.97 0.41 1x4zA20 VAL 34 HG23 -0.53 0.01 -0.08 -0.04 0.95 0.31 1x4zA20 TYR 35 H -0.19 0.31 0.03 -0.55 8.29 7.89 1x4zA20 TYR 35 HA -0.08 0.19 0.69 -0.75 4.56 4.60 1x4zA20 TYR 35 HB2 -0.08 -0.11 -0.08 -0.04 3.06 2.74 1x4zA20 TYR 35 HB3 -0.06 0.06 -0.15 -0.04 2.98 2.79 1x4zA20 TYR 35 HD2 -0.03 0.07 -0.35 -0.04 7.15 6.80 1x4zA20 TYR 35 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.78 1x4zA20 VAL 36 H 0.08 0.76 0.46 -0.55 8.24 8.99 1x4zA20 VAL 36 HA -0.04 0.45 1.01 -0.75 4.13 4.80 1x4zA20 VAL 36 HB 0.08 -0.08 0.12 -0.04 2.12 2.20 1x4zA20 VAL 36 HG13 0.15 -0.02 -0.15 -0.04 0.97 0.91 1x4zA20 VAL 36 HG23 -0.46 -0.03 -0.17 -0.04 0.95 0.25 1x4zA20 THR 37 H 0.07 0.31 0.20 -0.55 8.28 8.31 1x4zA20 THR 37 HA -0.06 0.29 1.19 -0.75 4.39 5.05 1x4zA20 THR 37 HB -0.03 -0.07 0.10 -0.04 4.32 4.27 1x4zA20 THR 37 HG23 -0.19 0.03 -0.13 -0.04 1.22 0.88 1x4zA20 TRP 38 H -0.37 0.64 0.28 -0.55 7.97 7.97 1x4zA20 TRP 38 HA -0.06 0.20 0.77 -0.75 4.62 4.79 1x4zA20 TRP 38 HB2 -0.11 0.03 -0.12 -0.04 3.23 2.99 1x4zA20 TRP 38 HB3 -0.08 -0.03 -0.18 -0.04 3.23 2.89 1x4zA20 TRP 38 HD1 -0.34 -0.07 -0.31 -0.04 7.22 6.45 1x4zA20 TRP 38 HE1 -2.12 0.01 -0.10 -0.04 10.20 7.95 1x4zA20 TRP 38 HE3 -0.09 -0.13 -0.27 -0.04 7.59 7.07 1x4zA20 TRP 38 HZ2 -0.24 0.17 -0.04 -0.04 7.44 7.28 1x4zA20 TRP 38 HZ3 -0.04 -0.08 -0.19 -0.04 7.13 6.78 1x4zA20 TRP 38 HH2 0.00 -0.04 -0.30 -0.04 7.19 6.81 1x4zA20 ILE 39 H 0.16 0.17 -0.09 -0.55 8.25 7.94 1x4zA20 ILE 39 HA -0.16 0.27 0.89 -0.75 4.18 4.42 1x4zA20 ILE 39 HB 0.02 -0.10 0.12 -0.04 1.89 1.88 1x4zA20 ILE 39 HG12 -0.05 -0.09 -0.62 -0.04 1.49 0.69 1x4zA20 ILE 39 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.01 1x4zA20 ILE 39 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.82 1x4zA20 ILE 39 HD13 -0.12 0.01 -0.07 -0.04 0.88 0.66 1x4zA20 PRO 40 HA 0.18 -0.04 0.48 -0.51 4.44 4.56 1x4zA20 PRO 40 HB2 0.24 0.03 -0.14 -0.04 2.28 2.37 1x4zA20 PRO 40 HB3 0.38 0.03 0.02 -0.04 2.02 2.40 1x4zA20 PRO 40 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 1x4zA20 PRO 40 HG3 0.21 0.12 0.00 -0.04 2.03 2.32 1x4zA20 PRO 40 HD2 -0.12 0.12 0.20 -0.04 3.68 3.84 1x4zA20 PRO 40 HD3 -0.25 0.17 -0.04 -0.04 3.65 3.49 1x4zA20 ARG 41 H 0.10 0.11 0.16 -0.55 8.46 8.28 1x4zA20 ARG 41 HA 0.05 0.22 0.87 -0.75 4.34 4.72 1x4zA20 ARG 41 HB2 0.05 -0.10 0.16 -0.04 1.90 1.97 1x4zA20 ARG 41 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1x4zA20 ARG 41 HG2 0.06 -0.05 0.17 -0.04 1.67 1.81 1x4zA20 ARG 41 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 1x4zA20 ARG 41 HD2 0.04 0.08 -0.41 -0.04 3.22 2.90 1x4zA20 ARG 41 HD3 0.05 0.14 0.01 -0.04 3.22 3.38 1x4zA20 GLY 42 H 0.06 0.16 0.14 -0.55 8.43 8.25 1x4zA20 GLY 42 HA2 0.04 0.22 0.93 -0.51 4.01 4.69 1x4zA20 GLY 42 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 1x4zA20 ASN 43 H 0.04 0.16 0.17 -0.55 8.53 8.35 1x4zA20 ASN 43 HA 0.07 0.22 0.91 -0.75 4.76 5.20 1x4zA20 ASN 43 HB2 0.06 0.18 0.24 -0.04 2.88 3.31 1x4zA20 ASN 43 HB3 0.07 0.01 -0.02 -0.04 2.79 2.81 1x4zA20 ASN 43 HD21 0.06 -0.12 -0.12 -0.04 7.03 6.81 1x4zA20 ASN 43 HD22 0.04 0.00 -0.31 -0.04 7.74 7.43 1x4zA20 GLY 44 H 0.02 -0.02 -0.05 -0.55 8.43 7.84 1x4zA20 GLY 44 HA2 0.00 0.08 0.10 -0.51 4.01 3.68 1x4zA20 GLY 44 HA3 0.03 0.21 0.06 -0.51 4.01 3.79 1x4zA20 GLY 45 H -0.00 -0.06 -0.41 -0.55 8.43 7.41 1x4zA20 GLY 45 HA2 -0.08 -0.02 0.29 -0.51 4.01 3.69 1x4zA20 GLY 45 HA3 -0.18 0.21 0.84 -0.51 4.01 4.37 1x4zA20 PHE 46 H 0.06 0.24 -0.40 -0.55 8.34 7.69 1x4zA20 PHE 46 HA 0.00 0.22 0.83 -0.75 4.62 4.91 1x4zA20 PHE 46 HB2 -0.01 0.00 -0.05 -0.04 3.15 3.06 1x4zA20 PHE 46 HB3 -0.01 0.03 -0.04 -0.04 3.06 2.99 1x4zA20 PHE 46 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.24 1x4zA20 PHE 46 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1x4zA20 PHE 46 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1x4zA20 PRO 47 HA 0.06 0.02 0.43 -0.51 4.44 4.44 1x4zA20 PRO 47 HB2 0.02 0.12 0.02 -0.04 2.28 2.39 1x4zA20 PRO 47 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 1x4zA20 PRO 47 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 1x4zA20 PRO 47 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1x4zA20 PRO 47 HD2 0.27 0.05 0.19 -0.04 3.68 4.15 1x4zA20 PRO 47 HD3 0.30 0.17 0.18 -0.04 3.65 4.26 1x4zA20 ILE 48 H 0.02 0.10 0.19 -0.55 8.25 8.02 1x4zA20 ILE 48 HA -0.06 -0.04 0.30 -0.75 4.18 3.63 1x4zA20 ILE 48 HB -0.11 -0.01 0.07 -0.04 1.89 1.79 1x4zA20 ILE 48 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 1x4zA20 ILE 48 HG13 0.04 -0.01 0.11 -0.04 1.21 1.31 1x4zA20 ILE 48 HG23 -0.63 -0.00 -0.19 -0.04 0.93 0.07 1x4zA20 ILE 48 HD13 0.27 0.01 -0.07 -0.04 0.88 1.04 1x4zA20 GLN 49 H -0.11 0.20 0.36 -0.55 8.47 8.37 1x4zA20 GLN 49 HA -0.08 0.10 0.72 -0.75 4.36 4.35 1x4zA20 GLN 49 HB2 -0.08 0.22 0.28 -0.04 2.15 2.53 1x4zA20 GLN 49 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 1x4zA20 GLN 49 HG2 -0.08 0.07 0.07 -0.04 2.40 2.42 1x4zA20 GLN 49 HG3 -0.07 -0.22 0.16 -0.04 2.39 2.22 1x4zA20 GLN 49 HE21 -0.12 0.01 0.03 -0.04 6.97 6.84 1x4zA20 GLN 49 HE22 -0.09 0.02 -0.01 -0.04 7.69 7.56 1x4zA20 SER 50 H -0.19 0.50 0.35 -0.55 8.46 8.58 1x4zA20 SER 50 HA -0.18 0.42 0.58 -0.75 4.49 4.56 1x4zA20 SER 50 HB2 -0.02 -0.17 0.16 -0.04 3.95 3.87 1x4zA20 SER 50 HB3 -0.05 0.11 -0.15 -0.04 3.93 3.80 1x4zA20 PHE 51 H 0.06 0.23 0.23 -0.55 8.34 8.30 1x4zA20 PHE 51 HA -0.04 0.34 1.11 -0.75 4.62 5.27 1x4zA20 PHE 51 HB2 0.02 -0.03 0.02 -0.04 3.15 3.12 1x4zA20 PHE 51 HB3 -0.33 -0.10 0.11 -0.04 3.06 2.69 1x4zA20 PHE 51 HD2 0.22 0.13 -0.14 -0.04 7.28 7.44 1x4zA20 PHE 51 HE2 0.23 0.05 -0.07 -0.04 7.38 7.55 1x4zA20 PHE 51 HZ 0.23 -0.01 -0.07 -0.04 7.32 7.43 1x4zA20 ARG 52 H -0.01 0.25 0.30 -0.55 8.46 8.44 1x4zA20 ARG 52 HA -0.03 0.10 0.79 -0.75 4.34 4.45 1x4zA20 ARG 52 HB2 -0.04 -0.02 -0.01 -0.04 1.90 1.79 1x4zA20 ARG 52 HB3 -0.06 0.03 -0.07 -0.04 1.80 1.67 1x4zA20 ARG 52 HG2 -0.02 0.02 0.17 -0.04 1.67 1.80 1x4zA20 ARG 52 HG3 -0.02 0.03 -0.29 -0.04 1.67 1.35 1x4zA20 ARG 52 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.02 1x4zA20 ARG 52 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.10 1x4zA20 VAL 53 H -0.06 0.31 0.13 -0.55 8.24 8.07 1x4zA20 VAL 53 HA -0.12 0.40 1.03 -0.75 4.13 4.68 1x4zA20 VAL 53 HB 0.02 -0.17 0.14 -0.04 2.12 2.07 1x4zA20 VAL 53 HG13 0.13 0.06 0.04 -0.04 0.97 1.15 1x4zA20 VAL 53 HG23 -0.31 -0.03 -0.15 -0.04 0.95 0.42 1x4zA20 GLU 54 H 0.04 0.28 0.20 -0.55 8.60 8.58 1x4zA20 GLU 54 HA 0.02 0.08 1.11 -0.75 4.29 4.75 1x4zA20 GLU 54 HB2 -0.02 -0.07 -0.03 -0.04 2.09 1.94 1x4zA20 GLU 54 HB3 0.13 0.18 0.06 -0.04 1.99 2.32 1x4zA20 GLU 54 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.15 1x4zA20 GLU 54 HG3 -0.06 -0.09 -0.49 -0.04 2.34 1.66 1x4zA20 TYR 55 H -0.39 0.37 0.25 -0.55 8.29 7.98 1x4zA20 TYR 55 HA -0.09 0.28 0.92 -0.75 4.56 4.92 1x4zA20 TYR 55 HB2 -0.70 0.01 0.14 -0.04 3.06 2.47 1x4zA20 TYR 55 HB3 -0.72 -0.02 -0.00 -0.04 2.98 2.19 1x4zA20 TYR 55 HD2 -0.20 -0.04 -0.25 -0.04 7.15 6.62 1x4zA20 TYR 55 HE2 -0.09 0.04 -0.21 -0.04 6.85 6.54 1x4zA20 LYS 56 H -0.36 0.25 0.21 -0.55 8.42 7.97 1x4zA20 LYS 56 HA -0.49 0.21 0.72 -0.75 4.32 4.01 1x4zA20 LYS 56 HB2 -2.64 0.01 -0.18 -0.04 1.87 -0.98 1x4zA20 LYS 56 HB3 -1.54 -0.09 -0.05 -0.04 1.79 0.07 1x4zA20 LYS 56 HG2 -0.49 -0.00 -0.42 -0.04 1.46 0.50 1x4zA20 LYS 56 HG3 -0.59 0.27 -0.02 -0.04 1.46 1.09 1x4zA20 LYS 56 HD2 -0.37 0.02 -0.05 -0.04 1.69 1.25 1x4zA20 LYS 56 HD3 -1.50 -0.07 -0.09 -0.04 1.68 -0.02 1x4zA20 LYS 56 HE2 -0.44 -0.06 -0.12 -0.04 2.99 2.34 1x4zA20 LYS 56 HE3 -0.17 0.02 -0.10 -0.04 2.99 2.70 1x4zA20 LYS 57 H -0.17 0.30 0.10 -0.55 8.42 8.09 1x4zA20 LYS 57 HA 0.04 0.15 0.74 -0.75 4.32 4.49 1x4zA20 LYS 57 HB2 -0.03 0.05 0.05 -0.04 1.87 1.90 1x4zA20 LYS 57 HB3 -0.01 -0.04 -0.08 -0.04 1.79 1.61 1x4zA20 LYS 57 HG2 0.15 -0.00 -0.07 -0.04 1.46 1.51 1x4zA20 LYS 57 HG3 0.13 -0.06 -0.10 -0.04 1.46 1.40 1x4zA20 LYS 57 HD2 0.03 0.01 -0.10 -0.04 1.69 1.59 1x4zA20 LYS 57 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.63 1x4zA20 LYS 57 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.98 1x4zA20 LYS 57 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1x4zA20 LEU 58 H -0.07 0.57 0.32 -0.55 8.37 8.64 1x4zA20 LEU 58 HA -0.08 0.19 0.73 -0.75 4.35 4.43 1x4zA20 LEU 58 HB2 -0.08 -0.15 0.08 -0.04 1.64 1.46 1x4zA20 LEU 58 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 1x4zA20 LEU 58 HG -0.08 0.07 -0.15 -0.04 1.64 1.44 1x4zA20 LEU 58 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1x4zA20 LEU 58 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.59 1x4zA20 LYS 59 H -0.08 0.07 0.17 -0.55 8.42 8.03 1x4zA20 LYS 59 HA -0.05 0.01 0.36 -0.75 4.32 3.90 1x4zA20 LYS 59 HB2 -0.08 -0.15 0.27 -0.04 1.87 1.86 1x4zA20 LYS 59 HB3 -0.05 0.00 0.13 -0.04 1.79 1.83 1x4zA20 LYS 59 HG2 -0.05 -0.03 0.10 -0.04 1.46 1.44 1x4zA20 LYS 59 HG3 -0.06 0.08 0.10 -0.04 1.46 1.54 1x4zA20 LYS 59 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 1x4zA20 LYS 59 HD3 -0.03 0.07 -0.28 -0.04 1.68 1.39 1x4zA20 LYS 59 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.93 1x4zA20 LYS 59 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1x4zA20 LYS 60 H -0.04 0.00 -0.24 -0.55 8.42 7.59 1x4zA20 LYS 60 HA -0.02 0.15 0.85 -0.75 4.32 4.54 1x4zA20 LYS 60 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1x4zA20 LYS 60 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.66 1x4zA20 LYS 60 HG2 -0.01 -0.08 -0.07 -0.04 1.46 1.27 1x4zA20 LYS 60 HG3 -0.02 0.09 -0.45 -0.04 1.46 1.05 1x4zA20 LYS 60 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 1x4zA20 LYS 60 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1x4zA20 LYS 60 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1x4zA20 LYS 60 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1x4zA20 VAL 61 H -0.02 0.04 0.12 -0.55 8.24 7.83 1x4zA20 VAL 61 HA -0.03 0.13 0.44 -0.75 4.13 3.90 1x4zA20 VAL 61 HB -0.02 0.01 0.11 -0.04 2.12 2.19 1x4zA20 VAL 61 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 1x4zA20 VAL 61 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.81 1x4zA20 GLY 62 H -0.05 0.19 0.13 -0.55 8.43 8.16 1x4zA20 GLY 62 HA2 -0.03 -0.08 0.43 -0.51 4.01 3.81 1x4zA20 GLY 62 HA3 -0.04 0.09 0.40 -0.51 4.01 3.94 1x4zA20 ASP 63 H -0.03 0.05 0.11 -0.55 8.40 7.99 1x4zA20 ASP 63 HA -0.04 0.08 0.45 -0.75 4.63 4.37 1x4zA20 ASP 63 HB2 0.09 -0.06 0.20 -0.04 2.71 2.90 1x4zA20 ASP 63 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 1x4zA20 TRP 64 H 0.26 0.04 0.16 -0.55 7.97 7.88 1x4zA20 TRP 64 HA -0.14 0.24 0.67 -0.75 4.62 4.63 1x4zA20 TRP 64 HB2 -0.08 -0.08 0.11 -0.04 3.23 3.14 1x4zA20 TRP 64 HB3 -0.14 0.06 -0.04 -0.04 3.23 3.07 1x4zA20 TRP 64 HD1 -0.04 -0.07 0.04 -0.04 7.22 7.11 1x4zA20 TRP 64 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.09 1x4zA20 TRP 64 HE3 -0.13 0.04 -0.46 -0.04 7.59 6.99 1x4zA20 TRP 64 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.32 1x4zA20 TRP 64 HZ3 -0.04 0.17 -0.35 -0.04 7.13 6.87 1x4zA20 TRP 64 HH2 0.01 0.01 -0.19 -0.04 7.19 6.98 1x4zA20 ILE 65 H -0.31 0.73 0.39 -0.55 8.25 8.51 1x4zA20 ILE 65 HA -0.15 0.18 0.91 -0.75 4.18 4.36 1x4zA20 ILE 65 HB -1.30 -0.03 -0.09 -0.04 1.89 0.44 1x4zA20 ILE 65 HG12 -0.33 0.08 -0.06 -0.04 1.49 1.15 1x4zA20 ILE 65 HG13 -0.08 -0.03 -0.09 -0.04 1.21 0.98 1x4zA20 ILE 65 HG23 -0.10 0.03 0.06 -0.04 0.93 0.88 1x4zA20 ILE 65 HD13 -0.07 0.05 -0.27 -0.04 0.88 0.55 1x4zA20 LEU 66 H -0.15 0.17 0.14 -0.55 8.37 7.99 1x4zA20 LEU 66 HA -0.08 0.16 0.97 -0.75 4.35 4.65 1x4zA20 LEU 66 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1x4zA20 LEU 66 HB3 -0.03 -0.01 0.14 -0.04 1.64 1.70 1x4zA20 LEU 66 HG 0.01 0.04 -0.37 -0.04 1.64 1.28 1x4zA20 LEU 66 HD13 -0.01 0.06 0.04 -0.04 0.93 0.98 1x4zA20 LEU 66 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1x4zA20 ALA 67 H 0.06 0.44 0.33 -0.55 8.40 8.69 1x4zA20 ALA 67 HA 0.29 0.16 0.67 -0.75 4.34 4.70 1x4zA20 ALA 67 HB3 0.27 -0.01 0.02 -0.04 1.41 1.65 1x4zA20 THR 68 H 0.08 0.17 0.23 -0.55 8.28 8.20 1x4zA20 THR 68 HA 0.05 0.26 0.88 -0.75 4.39 4.83 1x4zA20 THR 68 HB 0.07 -0.00 -0.07 -0.04 4.32 4.27 1x4zA20 THR 68 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.06 1x4zA20 SER 69 H 0.04 0.31 0.20 -0.55 8.46 8.47 1x4zA20 SER 69 HA 0.02 0.09 0.47 -0.75 4.49 4.31 1x4zA20 SER 69 HB2 0.01 -0.04 0.23 -0.04 3.95 4.11 1x4zA20 SER 69 HB3 0.01 0.20 -0.15 -0.04 3.93 3.95 1x4zA20 ALA 70 H 0.02 0.26 0.21 -0.55 8.40 8.34 1x4zA20 ALA 70 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1x4zA20 ALA 70 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1x4zA20 ILE 71 H 0.09 0.03 -0.15 -0.55 8.25 7.66 1x4zA20 ILE 71 HA 0.14 0.18 0.63 -0.75 4.18 4.38 1x4zA20 ILE 71 HB 0.35 -0.15 0.02 -0.04 1.89 2.07 1x4zA20 ILE 71 HG12 0.17 0.05 -0.10 -0.04 1.49 1.58 1x4zA20 ILE 71 HG13 0.11 -0.08 -0.29 -0.04 1.21 0.91 1x4zA20 ILE 71 HG23 0.48 0.07 -0.08 -0.04 0.93 1.36 1x4zA20 ILE 71 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.78 1x4zA20 PRO 72 HA 0.04 0.24 0.47 -0.51 4.44 4.68 1x4zA20 PRO 72 HB2 0.07 -0.16 0.06 -0.04 2.28 2.21 1x4zA20 PRO 72 HB3 0.05 0.08 0.15 -0.04 2.02 2.26 1x4zA20 PRO 72 HG2 0.12 -0.06 0.07 -0.04 2.03 2.12 1x4zA20 PRO 72 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 1x4zA20 PRO 72 HD2 0.17 0.05 0.24 -0.04 3.68 4.10 1x4zA20 PRO 72 HD3 0.10 0.25 0.28 -0.04 3.65 4.23 1x4zA20 PRO 73 HA 0.18 0.11 0.32 -0.51 4.44 4.54 1x4zA20 PRO 73 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 1x4zA20 PRO 73 HB3 -0.06 0.15 0.02 -0.04 2.02 2.09 1x4zA20 PRO 73 HG2 0.03 -0.07 0.08 -0.04 2.03 2.02 1x4zA20 PRO 73 HG3 -0.01 0.18 0.09 -0.04 2.03 2.24 1x4zA20 PRO 73 HD2 0.03 0.01 0.25 -0.04 3.68 3.92 1x4zA20 PRO 73 HD3 -0.03 0.39 0.18 -0.04 3.65 4.16 1x4zA20 SER 74 H 0.07 0.11 -0.16 -0.55 8.46 7.94 1x4zA20 SER 74 HA 0.04 0.12 0.42 -0.75 4.49 4.31 1x4zA20 SER 74 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1x4zA20 SER 74 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1x4zA20 ARG 75 H 0.14 0.16 -0.73 -0.55 8.46 7.48 1x4zA20 ARG 75 HA -0.06 0.09 0.82 -0.75 4.34 4.43 1x4zA20 ARG 75 HB2 0.07 -0.05 0.00 -0.04 1.90 1.88 1x4zA20 ARG 75 HB3 0.19 0.13 0.11 -0.04 1.80 2.19 1x4zA20 ARG 75 HG2 0.18 -0.06 -0.24 -0.04 1.67 1.52 1x4zA20 ARG 75 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 1x4zA20 ARG 75 HD2 0.07 -0.04 0.03 -0.04 3.22 3.23 1x4zA20 ARG 75 HD3 0.14 -0.05 0.01 -0.04 3.22 3.27 1x4zA20 LEU 76 H -0.31 0.19 0.13 -0.55 8.37 7.84 1x4zA20 LEU 76 HA -1.65 0.20 0.78 -0.75 4.35 2.92 1x4zA20 LEU 76 HB2 -0.50 -0.05 0.07 -0.04 1.64 1.12 1x4zA20 LEU 76 HB3 -0.92 0.25 0.23 -0.04 1.64 1.16 1x4zA20 LEU 76 HG -0.23 0.03 -0.16 -0.04 1.64 1.24 1x4zA20 LEU 76 HD13 -0.19 -0.02 0.03 -0.04 0.93 0.71 1x4zA20 LEU 76 HD23 -0.19 0.03 -0.23 -0.04 0.89 0.46 1x4zA20 SER 77 H -0.42 0.10 -0.10 -0.55 8.46 7.49 1x4zA20 SER 77 HA -0.21 0.33 0.93 -0.75 4.49 4.79 1x4zA20 SER 77 HB2 -0.21 0.02 0.01 -0.04 3.95 3.73 1x4zA20 SER 77 HB3 -0.22 -0.09 -0.03 -0.04 3.93 3.54 1x4zA20 VAL 78 H 0.28 0.66 0.32 -0.55 8.24 8.95 1x4zA20 VAL 78 HA 0.15 0.16 0.73 -0.75 4.13 4.41 1x4zA20 VAL 78 HB 0.17 -0.03 0.10 -0.04 2.12 2.32 1x4zA20 VAL 78 HG13 0.38 0.01 -0.36 -0.04 0.97 0.96 1x4zA20 VAL 78 HG23 0.21 -0.00 -0.26 -0.04 0.95 0.86 1x4zA20 GLU 79 H 0.14 0.20 0.11 -0.55 8.60 8.50 1x4zA20 GLU 79 HA 0.01 0.28 0.98 -0.75 4.29 4.81 1x4zA20 GLU 79 HB2 0.12 0.01 -0.12 -0.04 2.09 2.07 1x4zA20 GLU 79 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 1x4zA20 GLU 79 HG2 -0.16 -0.00 -0.50 -0.04 2.34 1.63 1x4zA20 GLU 79 HG3 -0.55 -0.06 -0.37 -0.04 2.34 1.32 1x4zA20 ILE 80 H -0.08 0.60 0.25 -0.55 8.25 8.47 1x4zA20 ILE 80 HA 0.03 0.09 0.63 -0.75 4.18 4.18 1x4zA20 ILE 80 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 1x4zA20 ILE 80 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1x4zA20 ILE 80 HG13 0.14 0.03 -0.04 -0.04 1.21 1.31 1x4zA20 ILE 80 HG23 0.13 0.02 -0.13 -0.04 0.93 0.91 1x4zA20 ILE 80 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 1x4zA20 THR 81 H 0.00 0.21 0.19 -0.55 8.28 8.14 1x4zA20 THR 81 HA -0.04 0.16 0.75 -0.75 4.39 4.49 1x4zA20 THR 81 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 1x4zA20 THR 81 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.92 1x4zA20 GLY 82 H -0.03 0.11 0.16 -0.55 8.43 8.12 1x4zA20 GLY 82 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.82 1x4zA20 GLY 82 HA3 -0.02 0.13 0.65 -0.51 4.01 4.27 1x4zA20 LEU 83 H -0.04 0.29 0.18 -0.55 8.37 8.25 1x4zA20 LEU 83 HA -0.22 0.18 0.76 -0.75 4.35 4.32 1x4zA20 LEU 83 HB2 0.02 0.03 -0.17 -0.04 1.64 1.48 1x4zA20 LEU 83 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.50 1x4zA20 LEU 83 HG -0.11 0.03 -0.27 -0.04 1.64 1.25 1x4zA20 LEU 83 HD13 0.06 0.00 -0.17 -0.04 0.93 0.79 1x4zA20 LEU 83 HD23 -0.61 0.01 -0.25 -0.04 0.89 0.01 1x4zA20 GLU 84 H 0.09 0.19 0.10 -0.55 8.60 8.44 1x4zA20 GLU 84 HA 0.04 0.13 0.96 -0.75 4.29 4.66 1x4zA20 GLU 84 HB2 0.09 -0.02 0.09 -0.04 2.09 2.21 1x4zA20 GLU 84 HB3 0.05 0.09 -0.05 -0.04 1.99 2.05 1x4zA20 GLU 84 HG2 0.02 0.05 -0.21 -0.04 2.34 2.15 1x4zA20 GLU 84 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.27 1x4zA20 LYS 85 H 0.04 0.10 0.13 -0.55 8.42 8.13 1x4zA20 LYS 85 HA 0.04 0.20 0.49 -0.75 4.32 4.29 1x4zA20 LYS 85 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1x4zA20 LYS 85 HB3 0.00 -0.06 0.02 -0.04 1.79 1.72 1x4zA20 LYS 85 HG2 0.02 -0.10 -0.26 -0.04 1.46 1.09 1x4zA20 LYS 85 HG3 0.04 0.16 -0.08 -0.04 1.46 1.54 1x4zA20 LYS 85 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.58 1x4zA20 LYS 85 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 1x4zA20 LYS 85 HE2 0.01 -0.08 -0.10 -0.04 2.99 2.77 1x4zA20 LYS 85 HE3 0.03 0.18 -0.07 -0.04 2.99 3.09 1x4zA20 GLY 86 H -0.04 0.68 0.30 -0.55 8.43 8.83 1x4zA20 GLY 86 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.73 1x4zA20 GLY 86 HA3 -0.04 0.05 0.47 -0.51 4.01 3.98 1x4zA20 ILE 87 H -0.12 0.24 -0.33 -0.55 8.25 7.49 1x4zA20 ILE 87 HA -0.13 0.08 0.96 -0.75 4.18 4.33 1x4zA20 ILE 87 HB 0.05 0.20 0.09 -0.04 1.89 2.19 1x4zA20 ILE 87 HG12 -0.01 0.12 -0.55 -0.04 1.49 1.00 1x4zA20 ILE 87 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.03 1x4zA20 ILE 87 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1x4zA20 ILE 87 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1x4zA20 SER 88 H -0.21 0.10 0.14 -0.55 8.46 7.93 1x4zA20 SER 88 HA -0.50 0.20 0.56 -0.75 4.49 4.00 1x4zA20 SER 88 HB2 -0.13 -0.09 0.06 -0.04 3.95 3.74 1x4zA20 SER 88 HB3 -0.15 0.05 -0.06 -0.04 3.93 3.73 1x4zA20 TYR 89 H -0.27 0.38 0.32 -0.55 8.29 8.17 1x4zA20 TYR 89 HA -0.14 0.18 0.74 -0.75 4.56 4.59 1x4zA20 TYR 89 HB2 -0.29 -0.04 0.06 -0.04 3.06 2.74 1x4zA20 TYR 89 HB3 -0.15 -0.02 -0.12 -0.04 2.98 2.66 1x4zA20 TYR 89 HD2 -0.05 -0.04 -0.13 -0.04 7.15 6.89 1x4zA20 TYR 89 HE2 0.10 -0.08 0.04 -0.04 6.85 6.87 1x4zA20 LYS 90 H -0.16 0.24 0.30 -0.55 8.42 8.25 1x4zA20 LYS 90 HA 0.22 0.28 0.90 -0.75 4.32 4.96 1x4zA20 LYS 90 HB2 0.02 -0.07 -0.00 -0.04 1.87 1.78 1x4zA20 LYS 90 HB3 0.21 0.24 0.06 -0.04 1.79 2.26 1x4zA20 LYS 90 HG2 0.08 -0.05 -0.30 -0.04 1.46 1.14 1x4zA20 LYS 90 HG3 -0.06 -0.07 -0.10 -0.04 1.46 1.19 1x4zA20 LYS 90 HD2 0.09 -0.08 -0.07 -0.04 1.69 1.58 1x4zA20 LYS 90 HD3 0.16 0.32 -0.17 -0.04 1.68 1.95 1x4zA20 LYS 90 HE2 0.08 0.05 -0.07 -0.04 2.99 3.01 1x4zA20 LYS 90 HE3 0.03 -0.12 -0.09 -0.04 2.99 2.77 1x4zA20 PHE 91 H 0.37 0.31 0.20 -0.55 8.34 8.66 1x4zA20 PHE 91 HA 0.29 0.27 0.92 -0.75 4.62 5.34 1x4zA20 PHE 91 HB2 0.11 0.03 -0.06 -0.04 3.15 3.19 1x4zA20 PHE 91 HB3 0.09 -0.01 0.03 -0.04 3.06 3.13 1x4zA20 PHE 91 HD2 0.10 -0.02 -0.20 -0.04 7.28 7.12 1x4zA20 PHE 91 HE2 0.04 0.00 -0.12 -0.04 7.38 7.26 1x4zA20 PHE 91 HZ -0.16 -0.02 -0.13 -0.04 7.32 6.97 1x4zA20 ARG 92 H 0.26 0.29 0.37 -0.55 8.46 8.82 1x4zA20 ARG 92 HA 0.07 0.25 0.83 -0.75 4.34 4.74 1x4zA20 ARG 92 HB2 -0.18 -0.02 0.13 -0.04 1.90 1.79 1x4zA20 ARG 92 HB3 -0.10 0.06 -0.18 -0.04 1.80 1.55 1x4zA20 ARG 92 HG2 -0.04 0.14 -0.07 -0.04 1.67 1.66 1x4zA20 ARG 92 HG3 -0.08 -0.26 -0.05 -0.04 1.67 1.24 1x4zA20 ARG 92 HD2 -0.33 -0.05 -0.12 -0.04 3.22 2.67 1x4zA20 ARG 92 HD3 -0.35 -0.01 -0.07 -0.04 3.22 2.75 1x4zA20 VAL 93 H -0.13 0.26 0.26 -0.55 8.24 8.09 1x4zA20 VAL 93 HA -0.33 0.29 0.90 -0.75 4.13 4.24 1x4zA20 VAL 93 HB -0.32 0.07 0.02 -0.04 2.12 1.85 1x4zA20 VAL 93 HG13 -1.17 -0.01 -0.14 -0.04 0.97 -0.40 1x4zA20 VAL 93 HG23 -0.61 0.02 -0.25 -0.04 0.95 0.07 1x4zA20 ARG 94 H -0.18 0.28 0.37 -0.55 8.46 8.39 1x4zA20 ARG 94 HA -0.04 0.25 0.98 -0.75 4.34 4.78 1x4zA20 ARG 94 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.83 1x4zA20 ARG 94 HB3 -0.04 0.01 -0.07 -0.04 1.80 1.66 1x4zA20 ARG 94 HG2 -0.10 0.18 -0.12 -0.04 1.67 1.58 1x4zA20 ARG 94 HG3 -0.14 -0.07 -0.22 -0.04 1.67 1.20 1x4zA20 ARG 94 HD2 -0.09 -0.09 -0.10 -0.04 3.22 2.90 1x4zA20 ARG 94 HD3 -0.07 0.23 -0.06 -0.04 3.22 3.29 1x4zA20 ALA 95 H 0.05 0.23 0.14 -0.55 8.40 8.28 1x4zA20 ALA 95 HA 0.16 0.19 0.97 -0.75 4.34 4.91 1x4zA20 ALA 95 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 1x4zA20 LEU 96 H -0.10 0.67 0.39 -0.55 8.37 8.78 1x4zA20 LEU 96 HA -0.03 0.30 1.13 -0.75 4.35 5.00 1x4zA20 LEU 96 HB2 -0.06 0.09 0.09 -0.04 1.64 1.73 1x4zA20 LEU 96 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.51 1x4zA20 LEU 96 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 1x4zA20 LEU 96 HD13 -0.02 -0.02 -0.40 -0.04 0.93 0.45 1x4zA20 LEU 96 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 1x4zA20 ASN 97 H -0.02 0.83 0.37 -0.55 8.53 9.16 1x4zA20 ASN 97 HA -0.05 0.11 1.03 -0.75 4.76 5.09 1x4zA20 ASN 97 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1x4zA20 ASN 97 HB3 0.01 0.05 -0.07 -0.04 2.79 2.73 1x4zA20 ASN 97 HD21 0.15 0.08 -0.02 -0.04 7.03 7.20 1x4zA20 ASN 97 HD22 0.12 0.10 -0.03 -0.04 7.74 7.88 1x4zA20 MET 98 H -0.07 0.24 0.12 -0.55 8.47 8.21 1x4zA20 MET 98 HA -0.08 0.12 0.40 -0.75 4.52 4.21 1x4zA20 MET 98 HB2 -0.18 0.02 0.14 -0.04 2.15 2.09 1x4zA20 MET 98 HB3 -0.21 0.02 0.13 -0.04 2.03 1.93 1x4zA20 MET 98 HG2 -0.32 -0.04 -0.10 -0.04 2.63 2.13 1x4zA20 MET 98 HG3 -0.17 0.05 -0.31 -0.04 2.56 2.08 1x4zA20 MET 98 HE3 -1.43 0.00 0.01 -0.04 2.10 0.63 1x4zA20 LEU 99 H 0.02 -0.12 -0.77 -0.55 8.37 6.96 1x4zA20 LEU 99 HA 0.03 0.21 0.77 -0.75 4.35 4.60 1x4zA20 LEU 99 HB2 0.07 -0.00 -0.18 -0.04 1.64 1.49 1x4zA20 LEU 99 HB3 0.07 0.03 -0.20 -0.04 1.64 1.50 1x4zA20 LEU 99 HG 0.31 -0.14 -0.18 -0.04 1.64 1.58 1x4zA20 LEU 99 HD13 0.13 -0.03 -0.23 -0.04 0.93 0.75 1x4zA20 LEU 99 HD23 0.24 0.01 -0.21 -0.04 0.89 0.89 1x4zA20 GLY 100 H 0.00 0.05 -0.02 -0.55 8.43 7.92 1x4zA20 GLY 100 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1x4zA20 GLY 100 HA3 -0.00 0.20 0.76 -0.51 4.01 4.45 1x4zA20 GLU 101 H -0.01 0.13 0.19 -0.55 8.60 8.36 1x4zA20 GLU 101 HA -0.01 0.31 1.12 -0.75 4.29 4.95 1x4zA20 GLU 101 HB2 -0.03 0.01 0.01 -0.04 2.09 2.05 1x4zA20 GLU 101 HB3 -0.03 -0.08 0.03 -0.04 1.99 1.87 1x4zA20 GLU 101 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1x4zA20 GLU 101 HG3 -0.04 0.19 -0.23 -0.04 2.34 2.22 1x4zA20 SER 102 H -0.00 0.29 0.26 -0.55 8.46 8.46 1x4zA20 SER 102 HA -0.00 0.26 0.78 -0.75 4.49 4.78 1x4zA20 SER 102 HB2 0.02 -0.28 -0.48 -0.04 3.95 3.16 1x4zA20 SER 102 HB3 0.03 -0.07 -0.39 -0.04 3.93 3.46 1x4zA20 GLU 103 H -0.02 0.04 0.15 -0.55 8.60 8.23 1x4zA20 GLU 103 HA -0.06 0.10 0.39 -0.75 4.29 3.97 1x4zA20 GLU 103 HB2 -0.03 -0.16 0.14 -0.04 2.09 2.01 1x4zA20 GLU 103 HB3 -0.05 0.13 0.04 -0.04 1.99 2.07 1x4zA20 GLU 103 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 1x4zA20 GLU 103 HG3 -0.04 0.04 0.06 -0.04 2.34 2.36 1x4zA20 PRO 104 HA -0.17 0.04 0.47 -0.51 4.44 4.27 1x4zA20 PRO 104 HB2 -0.36 0.12 0.02 -0.04 2.28 2.03 1x4zA20 PRO 104 HB3 -0.31 -0.02 0.08 -0.04 2.02 1.73 1x4zA20 PRO 104 HG2 -0.16 0.03 0.13 -0.04 2.03 1.99 1x4zA20 PRO 104 HG3 -0.20 0.01 0.08 -0.04 2.03 1.88 1x4zA20 PRO 104 HD2 -0.09 0.04 0.21 -0.04 3.68 3.79 1x4zA20 PRO 104 HD3 -0.11 0.13 0.18 -0.04 3.65 3.81 1x4zA20 SER 105 H -0.12 0.29 0.35 -0.55 8.46 8.44 1x4zA20 SER 105 HA -0.04 -0.01 0.35 -0.75 4.49 4.04 1x4zA20 SER 105 HB2 -0.00 0.21 0.14 -0.04 3.95 4.26 1x4zA20 SER 105 HB3 -0.05 0.08 0.32 -0.04 3.93 4.24 1x4zA20 ALA 106 H 0.00 0.09 0.12 -0.55 8.40 8.06 1x4zA20 ALA 106 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1x4zA20 ALA 106 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 1x4zA20 PRO 107 HA 0.29 0.11 0.47 -0.51 4.44 4.80 1x4zA20 PRO 107 HB2 0.25 0.05 0.07 -0.04 2.28 2.62 1x4zA20 PRO 107 HB3 0.49 -0.01 0.07 -0.04 2.02 2.54 1x4zA20 PRO 107 HG2 0.13 -0.00 0.13 -0.04 2.03 2.25 1x4zA20 PRO 107 HG3 0.18 -0.00 0.08 -0.04 2.03 2.25 1x4zA20 PRO 107 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 1x4zA20 PRO 107 HD3 0.06 0.17 0.18 -0.04 3.65 4.03 1x4zA20 SER 108 H 0.21 0.47 0.42 -0.55 8.46 9.02 1x4zA20 SER 108 HA 0.13 -0.06 0.34 -0.75 4.49 4.15 1x4zA20 SER 108 HB2 0.16 -0.02 0.21 -0.04 3.95 4.25 1x4zA20 SER 108 HB3 0.17 0.08 0.26 -0.04 3.93 4.40 1x4zA20 ARG 109 H 0.12 0.03 0.17 -0.55 8.46 8.23 1x4zA20 ARG 109 HA 0.10 0.07 0.39 -0.75 4.34 4.15 1x4zA20 ARG 109 HB2 0.12 -0.04 0.06 -0.04 1.90 2.00 1x4zA20 ARG 109 HB3 0.09 0.05 0.10 -0.04 1.80 2.00 1x4zA20 ARG 109 HG2 0.09 -0.03 0.15 -0.04 1.67 1.83 1x4zA20 ARG 109 HG3 0.07 -0.03 0.07 -0.04 1.67 1.75 1x4zA20 ARG 109 HD2 0.07 0.06 0.07 -0.04 3.22 3.38 1x4zA20 ARG 109 HD3 0.06 -0.03 0.04 -0.04 3.22 3.25 1x4zA20 PRO 110 HA 0.14 0.17 0.37 -0.51 4.44 4.61 1x4zA20 PRO 110 HB2 0.01 -0.06 -0.09 -0.04 2.28 2.11 1x4zA20 PRO 110 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 1x4zA20 PRO 110 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 1x4zA20 PRO 110 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1x4zA20 PRO 110 HD2 0.07 0.04 0.23 -0.04 3.68 3.97 1x4zA20 PRO 110 HD3 0.07 0.18 0.17 -0.04 3.65 4.03 1x4zA20 TYR 111 H 0.27 0.64 0.32 -0.55 8.29 8.96 1x4zA20 TYR 111 HA 0.06 0.13 0.93 -0.75 4.56 4.92 1x4zA20 TYR 111 HB2 0.18 0.08 -0.11 -0.04 3.06 3.17 1x4zA20 TYR 111 HB3 0.37 0.03 0.11 -0.04 2.98 3.44 1x4zA20 TYR 111 HD2 0.13 0.00 -0.23 -0.04 7.15 7.01 1x4zA20 TYR 111 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.67 1x4zA20 VAL 112 H -0.36 0.21 0.04 -0.55 8.24 7.58 1x4zA20 VAL 112 HA -0.26 0.11 0.64 -0.75 4.13 3.87 1x4zA20 VAL 112 HB -0.21 0.02 0.12 -0.04 2.12 2.00 1x4zA20 VAL 112 HG13 -0.14 0.01 -0.27 -0.04 0.97 0.53 1x4zA20 VAL 112 HG23 -0.14 -0.01 -0.10 -0.04 0.95 0.66 1x4zA20 VAL 113 H -0.13 0.33 0.08 -0.55 8.24 7.97 1x4zA20 VAL 113 HA 0.12 0.08 0.41 -0.75 4.13 3.99 1x4zA20 VAL 113 HB 0.16 0.04 0.08 -0.04 2.12 2.37 1x4zA20 VAL 113 HG13 0.11 -0.05 -0.27 -0.04 0.97 0.72 1x4zA20 VAL 113 HG23 0.47 0.02 -0.16 -0.04 0.95 1.25 1x4zA20 SER 114 H -0.01 0.25 0.24 -0.55 8.46 8.40 1x4zA20 SER 114 HA -0.02 0.02 0.94 -0.75 4.49 4.67 1x4zA20 SER 114 HB2 -0.07 0.06 -0.04 -0.04 3.95 3.86 1x4zA20 SER 114 HB3 -0.03 0.13 -0.02 -0.04 3.93 3.96 1x4zA20 GLY 115 H -0.01 0.06 0.11 -0.55 8.43 8.05 1x4zA20 GLY 115 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1x4zA20 GLY 115 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 1x4zA20 SER 116 H -0.00 0.02 0.05 -0.55 8.46 7.98 1x4zA20 SER 116 HA 0.00 -0.03 0.36 -0.75 4.49 4.07 1x4zA20 SER 116 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.97 1x4zA20 SER 116 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 1x4zA20 GLY 117 H 0.01 0.07 0.20 -0.55 8.43 8.16 1x4zA20 GLY 117 HA2 0.01 0.09 0.67 -0.51 4.01 4.27 1x4zA20 GLY 117 HA3 0.02 0.11 0.36 -0.51 4.01 3.98 1x4zA20 PRO 118 HA 0.02 0.02 0.42 -0.51 4.44 4.39 1x4zA20 PRO 118 HB2 0.03 -0.02 -0.15 -0.04 2.28 2.09 1x4zA20 PRO 118 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1x4zA20 PRO 118 HG2 0.03 0.07 -0.06 -0.04 2.03 2.03 1x4zA20 PRO 118 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 1x4zA20 PRO 118 HD2 0.03 0.15 0.16 -0.04 3.68 3.97 1x4zA20 PRO 118 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 1x4zA20 SER 119 H 0.01 0.05 0.12 -0.55 8.46 8.10 1x4zA20 SER 119 HA 0.01 0.20 0.74 -0.75 4.49 4.68 1x4zA20 SER 119 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1x4zA20 SER 119 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1x4zA20 SER 120 H 0.01 0.08 0.04 -0.55 8.46 8.05 1x4zA20 SER 120 HA 0.02 0.10 0.48 -0.75 4.49 4.34 1x4zA20 SER 120 HB2 0.02 0.18 -0.07 -0.04 3.95 4.04 1x4zA20 SER 120 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 1x4zA20 GLY 121 H 0.03 0.26 -0.01 -0.55 8.43 8.16 1x4zA20 GLY 121 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 1x4zA20 GLY 121 HA3 0.01 0.15 0.43 -0.51 4.01 4.10