============================================================================= 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. PHE 17 1.000 -9.812 -0.623 -0.454 -99.200 -91.000 PHE 27 1.000 2.530 -1.869 1.658 -99.200 -91.000 PHE 30 1.000 -5.551 2.648 3.102 -99.200 -91.000 TYR 31 0.840 -1.726 10.629 -1.052 -99.200 -91.000 TRP 34 1.040 -5.675 16.233 4.756 -99.200 -91.000 TRP6 34 1.020 -4.802 15.568 6.844 -99.200 -91.000 HIS 37 0.900 6.229 14.401 9.120 -99.200 -91.000 TRP 45 1.040 2.398 4.114 -2.730 -99.200 -91.000 TRP6 45 1.020 2.540 2.419 -1.095 -99.200 -91.000 PHE 53 1.000 7.319 -6.460 -4.072 -99.200 -91.000 TYR 76 0.840 -8.951 -0.541 5.561 -99.200 -91.000 TYR 81 0.840 -4.142 10.959 7.786 -99.200 -91.000 PHE 87 1.000 -5.684 -4.170 3.228 -99.200 -91.000 HIS 96 0.900 6.838 -0.676 6.872 -99.200 -91.000 HIS 106 0.900 11.665 -5.184 -2.567 -99.200 -91.000 PHE 108 1.000 5.078 -4.607 6.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dizA20 GLY 1 HA2 0.01 -0.10 0.20 -0.51 4.01 3.61 2dizA20 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.60 2dizA20 SER 2 H 0.01 0.04 0.06 -0.55 8.46 8.03 2dizA20 SER 2 HA 0.02 0.06 0.45 -0.75 4.49 4.27 2dizA20 SER 2 HB2 0.01 -0.00 0.08 -0.04 3.95 4.01 2dizA20 SER 2 HB3 0.03 0.09 0.12 -0.04 3.93 4.13 2dizA20 SER 3 H 0.02 0.13 0.13 -0.55 8.46 8.20 2dizA20 SER 3 HA 0.01 -0.08 0.35 -0.75 4.49 4.02 2dizA20 SER 3 HB2 0.01 0.17 0.13 -0.04 3.95 4.22 2dizA20 SER 3 HB3 0.01 -0.18 0.01 -0.04 3.93 3.72 2dizA20 GLY 4 H 0.01 -0.06 0.19 -0.55 8.43 8.02 2dizA20 GLY 4 HA2 0.00 0.28 0.88 -0.51 4.01 4.66 2dizA20 GLY 4 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2dizA20 SER 5 H 0.01 0.01 0.12 -0.55 8.46 8.05 2dizA20 SER 5 HA 0.01 0.08 0.33 -0.75 4.49 4.15 2dizA20 SER 5 HB2 0.01 -0.12 0.11 -0.04 3.95 3.91 2dizA20 SER 5 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2dizA20 SER 6 H 0.01 -0.05 -0.28 -0.55 8.46 7.59 2dizA20 SER 6 HA 0.01 0.17 0.69 -0.75 4.49 4.61 2dizA20 SER 6 HB2 0.02 0.01 -0.05 -0.04 3.95 3.88 2dizA20 SER 6 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 2dizA20 GLY 7 H 0.00 -0.00 -0.25 -0.55 8.43 7.63 2dizA20 GLY 7 HA2 -0.01 0.18 0.23 -0.51 4.01 3.90 2dizA20 GLY 7 HA3 -0.01 0.19 0.47 -0.51 4.01 4.15 2dizA20 THR 8 H 0.00 0.06 -0.92 -0.55 8.28 6.87 2dizA20 THR 8 HA -0.03 0.27 0.86 -0.75 4.39 4.73 2dizA20 THR 8 HB 0.01 -0.03 -0.04 -0.04 4.32 4.22 2dizA20 THR 8 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 2dizA20 VAL 9 H 0.02 0.09 0.02 -0.55 8.24 7.82 2dizA20 VAL 9 HA 0.02 0.27 0.52 -0.75 4.13 4.19 2dizA20 VAL 9 HB 0.11 -0.08 -0.11 -0.04 2.12 2.00 2dizA20 VAL 9 HG13 0.28 -0.03 -0.33 -0.04 0.97 0.85 2dizA20 VAL 9 HG23 0.16 0.03 -0.30 -0.04 0.95 0.80 2dizA20 LEU 10 H 0.08 0.73 0.34 -0.55 8.37 8.98 2dizA20 LEU 10 HA 0.04 0.08 0.78 -0.75 4.35 4.50 2dizA20 LEU 10 HB2 0.04 0.24 0.01 -0.04 1.64 1.90 2dizA20 LEU 10 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 2dizA20 LEU 10 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 2dizA20 LEU 10 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2dizA20 LEU 10 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2dizA20 ALA 11 H 0.05 0.27 0.11 -0.55 8.40 8.29 2dizA20 ALA 11 HA 0.06 0.10 0.59 -0.75 4.34 4.34 2dizA20 ALA 11 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 2dizA20 LEU 12 H 0.05 0.31 0.38 -0.55 8.37 8.55 2dizA20 LEU 12 HA 0.04 0.07 0.51 -0.75 4.35 4.22 2dizA20 LEU 12 HB2 0.08 -0.00 0.06 -0.04 1.64 1.74 2dizA20 LEU 12 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 2dizA20 LEU 12 HG 0.01 0.11 0.03 -0.04 1.64 1.75 2dizA20 LEU 12 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.72 2dizA20 LEU 12 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.83 2dizA20 THR 13 H 0.08 0.11 0.09 -0.55 8.28 8.01 2dizA20 THR 13 HA 0.06 0.28 0.93 -0.75 4.39 4.90 2dizA20 THR 13 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 2dizA20 THR 13 HG23 0.03 0.09 -0.14 -0.04 1.22 1.17 2dizA20 GLU 14 H 0.03 0.25 0.16 -0.55 8.60 8.49 2dizA20 GLU 14 HA 0.02 0.10 0.39 -0.75 4.29 4.05 2dizA20 GLU 14 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.18 2dizA20 GLU 14 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 2dizA20 GLU 14 HG2 -0.02 0.03 0.15 -0.04 2.34 2.46 2dizA20 GLU 14 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 2dizA20 ASN 15 H 0.05 -0.09 -0.75 -0.55 8.53 7.19 2dizA20 ASN 15 HA 0.04 0.25 0.76 -0.75 4.76 5.06 2dizA20 ASN 15 HB2 0.03 0.02 0.01 -0.04 2.88 2.90 2dizA20 ASN 15 HB3 0.03 -0.04 0.01 -0.04 2.79 2.76 2dizA20 ASN 15 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.91 2dizA20 ASN 15 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2dizA20 ASN 16 H 0.08 0.15 -0.10 -0.55 8.53 8.12 2dizA20 ASN 16 HA 0.04 0.18 0.81 -0.75 4.76 5.05 2dizA20 ASN 16 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 2dizA20 ASN 16 HB3 0.03 0.11 -0.05 -0.04 2.79 2.83 2dizA20 ASN 16 HD21 0.03 0.08 0.05 -0.04 7.03 7.14 2dizA20 ASN 16 HD22 0.04 0.04 0.13 -0.04 7.74 7.91 2dizA20 PHE 17 H 0.19 0.16 -0.09 -0.55 8.34 8.04 2dizA20 PHE 17 HA -0.02 0.12 0.64 -0.75 4.62 4.60 2dizA20 PHE 17 HB2 -0.00 0.00 -0.22 -0.04 3.15 2.89 2dizA20 PHE 17 HB3 0.01 -0.03 0.01 -0.04 3.06 3.01 2dizA20 PHE 17 HD2 -0.01 -0.01 -0.31 -0.04 7.28 6.91 2dizA20 PHE 17 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 2dizA20 PHE 17 HZ -0.15 0.05 -0.15 -0.04 7.32 7.03 2dizA20 ASP 18 H 0.17 0.04 -0.08 -0.55 8.40 7.98 2dizA20 ASP 18 HA -0.04 0.22 0.54 -0.75 4.63 4.60 2dizA20 ASP 18 HB2 0.07 0.11 -0.04 -0.04 2.71 2.81 2dizA20 ASP 18 HB3 0.19 0.03 0.00 -0.04 2.70 2.88 2dizA20 ASP 19 H 0.03 -0.00 -0.14 -0.55 8.40 7.74 2dizA20 ASP 19 HA 0.00 0.14 0.31 -0.75 4.63 4.33 2dizA20 ASP 19 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 2dizA20 ASP 19 HB3 0.00 -0.02 0.01 -0.04 2.70 2.66 2dizA20 THR 20 H -0.04 0.08 -0.44 -0.55 8.28 7.34 2dizA20 THR 20 HA -0.03 0.06 0.31 -0.75 4.39 3.97 2dizA20 THR 20 HB -0.14 -0.03 0.05 -0.04 4.32 4.17 2dizA20 THR 20 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 2dizA20 ILE 21 H -0.22 0.18 -0.27 -0.55 8.25 7.39 2dizA20 ILE 21 HA -0.09 0.05 0.25 -0.75 4.18 3.64 2dizA20 ILE 21 HB -0.18 -0.06 -0.05 -0.04 1.89 1.56 2dizA20 ILE 21 HG12 -0.30 0.00 0.15 -0.04 1.49 1.31 2dizA20 ILE 21 HG13 -0.11 0.15 -0.17 -0.04 1.21 1.03 2dizA20 ILE 21 HG23 -0.67 -0.00 0.02 -0.04 0.93 0.24 2dizA20 ILE 21 HD13 -0.27 -0.06 -0.11 -0.04 0.88 0.40 2dizA20 ALA 22 H -0.06 0.19 -0.88 -0.55 8.40 7.10 2dizA20 ALA 22 HA 0.01 -0.03 0.13 -0.75 4.34 3.69 2dizA20 ALA 22 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2dizA20 GLU 23 H -0.02 0.53 -0.18 -0.55 8.60 8.39 2dizA20 GLU 23 HA -0.00 -0.07 0.63 -0.75 4.29 4.09 2dizA20 GLU 23 HB2 -0.01 0.09 0.15 -0.04 2.09 2.27 2dizA20 GLU 23 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.86 2dizA20 GLU 23 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2dizA20 GLU 23 HG3 -0.01 0.13 0.05 -0.04 2.34 2.47 2dizA20 GLY 24 H -0.00 0.03 0.20 -0.55 8.43 8.11 2dizA20 GLY 24 HA2 -0.01 -0.07 0.35 -0.51 4.01 3.77 2dizA20 GLY 24 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 2dizA20 ILE 25 H -0.04 0.04 0.11 -0.55 8.25 7.81 2dizA20 ILE 25 HA 0.02 0.21 0.78 -0.75 4.18 4.43 2dizA20 ILE 25 HB -0.13 0.02 0.02 -0.04 1.89 1.76 2dizA20 ILE 25 HG12 -0.04 -0.00 -0.02 -0.04 1.49 1.38 2dizA20 ILE 25 HG13 -0.05 -0.10 0.00 -0.04 1.21 1.02 2dizA20 ILE 25 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.75 2dizA20 ILE 25 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.70 2dizA20 THR 26 H 0.11 0.46 0.32 -0.55 8.28 8.62 2dizA20 THR 26 HA 0.05 0.15 1.01 -0.75 4.39 4.84 2dizA20 THR 26 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 2dizA20 THR 26 HG23 -0.04 -0.03 -0.24 -0.04 1.22 0.88 2dizA20 PHE 27 H 0.21 0.77 0.26 -0.55 8.34 9.03 2dizA20 PHE 27 HA 0.24 0.07 0.88 -0.75 4.62 5.06 2dizA20 PHE 27 HB2 0.09 -0.03 0.06 -0.04 3.15 3.23 2dizA20 PHE 27 HB3 0.08 0.03 0.18 -0.04 3.06 3.31 2dizA20 PHE 27 HD2 0.16 -0.01 -0.06 -0.04 7.28 7.34 2dizA20 PHE 27 HE2 0.34 -0.06 -0.16 -0.04 7.38 7.46 2dizA20 PHE 27 HZ 0.05 -0.05 -0.06 -0.04 7.32 7.22 2dizA20 ILE 28 H 0.12 0.38 0.31 -0.55 8.25 8.51 2dizA20 ILE 28 HA 0.11 0.30 0.78 -0.75 4.18 4.61 2dizA20 ILE 28 HB -0.24 0.05 -0.00 -0.04 1.89 1.65 2dizA20 ILE 28 HG12 -0.14 -0.08 -0.20 -0.04 1.49 1.03 2dizA20 ILE 28 HG13 -0.05 0.04 -0.38 -0.04 1.21 0.79 2dizA20 ILE 28 HG23 -0.66 -0.04 -0.32 -0.04 0.93 -0.13 2dizA20 ILE 28 HD13 -0.48 0.01 -0.10 -0.04 0.88 0.26 2dizA20 LYS 29 H -0.47 0.20 0.17 -0.55 8.42 7.76 2dizA20 LYS 29 HA -0.74 0.27 1.09 -0.75 4.32 4.19 2dizA20 LYS 29 HB2 -3.71 0.08 -0.08 -0.04 1.87 -1.89 2dizA20 LYS 29 HB3 -1.99 -0.06 0.19 -0.04 1.79 -0.11 2dizA20 LYS 29 HG2 -0.69 0.25 -0.04 -0.04 1.46 0.94 2dizA20 LYS 29 HG3 -1.23 -0.01 -0.08 -0.04 1.46 0.10 2dizA20 LYS 29 HD2 -0.37 -0.11 -0.48 -0.04 1.69 0.69 2dizA20 LYS 29 HD3 -0.33 -0.09 -0.22 -0.04 1.68 1.00 2dizA20 LYS 29 HE2 -1.56 0.09 -0.05 -0.04 2.99 1.43 2dizA20 LYS 29 HE3 -0.50 -0.09 -0.09 -0.04 2.99 2.26 2dizA20 PHE 30 H -0.10 0.44 0.12 -0.55 8.34 8.25 2dizA20 PHE 30 HA -0.14 0.26 0.87 -0.75 4.62 4.86 2dizA20 PHE 30 HB2 -0.09 -0.01 0.15 -0.04 3.15 3.17 2dizA20 PHE 30 HB3 -0.05 -0.01 0.01 -0.04 3.06 2.97 2dizA20 PHE 30 HD2 -0.11 -0.00 -0.16 -0.04 7.28 6.96 2dizA20 PHE 30 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.11 2dizA20 PHE 30 HZ -0.26 0.05 -0.16 -0.04 7.32 6.91 2dizA20 TYR 31 H -0.16 0.32 0.27 -0.55 8.29 8.17 2dizA20 TYR 31 HA -0.05 0.14 0.94 -0.75 4.56 4.83 2dizA20 TYR 31 HB2 -0.20 -0.07 0.10 -0.04 3.06 2.84 2dizA20 TYR 31 HB3 -0.26 0.08 -0.11 -0.04 2.98 2.65 2dizA20 TYR 31 HD2 -0.26 0.09 -0.19 -0.04 7.15 6.75 2dizA20 TYR 31 HE2 -0.12 0.01 -0.19 -0.04 6.85 6.52 2dizA20 ALA 32 H -0.17 0.20 0.14 -0.55 8.40 8.02 2dizA20 ALA 32 HA -0.62 0.12 0.91 -0.75 4.34 3.99 2dizA20 ALA 32 HB3 -1.90 0.02 -0.04 -0.04 1.41 -0.55 2dizA20 PRO 33 HA 0.04 0.14 0.42 -0.51 4.44 4.53 2dizA20 PRO 33 HB2 0.05 0.10 0.04 -0.04 2.28 2.43 2dizA20 PRO 33 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 2dizA20 PRO 33 HG2 0.11 0.10 -0.02 -0.04 2.03 2.17 2dizA20 PRO 33 HG3 -0.02 0.02 0.03 -0.04 2.03 2.03 2dizA20 PRO 33 HD2 -0.27 0.13 0.15 -0.04 3.68 3.65 2dizA20 PRO 33 HD3 -0.35 0.08 0.12 -0.04 3.65 3.46 2dizA20 TRP 34 H -0.78 -0.03 -0.60 -0.55 7.97 6.02 2dizA20 TRP 34 HA -0.03 0.25 0.78 -0.75 4.62 4.87 2dizA20 TRP 34 HB2 -0.06 0.04 0.13 -0.04 3.23 3.30 2dizA20 TRP 34 HB3 -0.05 0.02 -0.01 -0.04 3.23 3.14 2dizA20 TRP 34 HD1 -0.10 -0.02 -0.05 -0.04 7.22 7.01 2dizA20 TRP 34 HE1 -0.20 0.12 -0.05 -0.04 10.20 10.03 2dizA20 TRP 34 HE3 -0.10 0.00 -0.25 -0.04 7.59 7.21 2dizA20 TRP 34 HZ2 -0.56 0.08 -0.04 -0.04 7.44 6.88 2dizA20 TRP 34 HZ3 -0.09 -0.00 -0.03 -0.04 7.13 6.97 2dizA20 TRP 34 HH2 -0.18 0.10 -0.02 -0.04 7.19 7.05 2dizA20 CYS 35 H -0.39 0.31 -0.28 -0.55 8.50 7.59 2dizA20 CYS 35 HA -0.02 0.21 0.88 -0.75 4.58 4.90 2dizA20 CYS 35 HB2 -0.99 0.02 0.00 -0.04 2.97 1.95 2dizA20 CYS 35 HB3 -0.37 0.04 0.07 -0.04 2.97 2.67 2dizA20 GLY 36 H 0.04 0.15 0.16 -0.55 8.43 8.23 2dizA20 GLY 36 HA2 0.03 0.23 0.68 -0.51 4.01 4.45 2dizA20 GLY 36 HA3 0.10 0.09 0.35 -0.51 4.01 4.04 2dizA20 HIS 37 H 0.29 0.15 0.14 -0.55 8.41 8.44 2dizA20 HIS 37 HA -0.01 0.09 0.36 -0.75 4.63 4.31 2dizA20 HIS 37 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 2dizA20 HIS 37 HB3 -0.01 0.07 0.04 -0.04 3.20 3.26 2dizA20 HIS 37 HD2 0.01 -0.12 0.12 -0.04 6.97 6.94 2dizA20 HIS 37 HE1 0.02 0.03 0.03 -0.04 7.75 7.78 2dizA20 CYS 38 H 0.02 0.03 -0.57 -0.55 8.50 7.43 2dizA20 CYS 38 HA -0.05 0.05 0.32 -0.75 4.58 4.15 2dizA20 CYS 38 HB2 -0.10 0.14 -0.09 -0.04 2.97 2.89 2dizA20 CYS 38 HB3 -0.13 0.02 -0.08 -0.04 2.97 2.74 2dizA20 LYS 39 H -0.04 0.48 -0.25 -0.55 8.42 8.06 2dizA20 LYS 39 HA -0.08 -0.02 0.36 -0.75 4.32 3.83 2dizA20 LYS 39 HB2 -0.02 0.24 0.15 -0.04 1.87 2.20 2dizA20 LYS 39 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 2dizA20 LYS 39 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 2dizA20 LYS 39 HG3 -0.04 -0.05 0.09 -0.04 1.46 1.41 2dizA20 LYS 39 HD2 -0.04 -0.11 0.12 -0.04 1.69 1.62 2dizA20 LYS 39 HD3 -0.01 0.03 0.31 -0.04 1.68 1.97 2dizA20 LYS 39 HE2 0.01 0.08 -0.02 -0.04 2.99 3.01 2dizA20 LYS 39 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 2dizA20 THR 40 H -0.03 0.46 -0.40 -0.55 8.28 7.76 2dizA20 THR 40 HA -0.03 0.03 0.46 -0.75 4.39 4.09 2dizA20 THR 40 HB -0.04 0.12 0.13 -0.04 4.32 4.49 2dizA20 THR 40 HG23 -0.03 -0.03 0.04 -0.04 1.22 1.15 2dizA20 LEU 41 H -0.05 0.44 -0.06 -0.55 8.37 8.15 2dizA20 LEU 41 HA 0.01 0.06 0.69 -0.75 4.35 4.36 2dizA20 LEU 41 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.65 2dizA20 LEU 41 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 2dizA20 LEU 41 HG 0.08 -0.13 -0.03 -0.04 1.64 1.52 2dizA20 LEU 41 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 2dizA20 LEU 41 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.62 2dizA20 ALA 42 H -0.10 0.60 -0.03 -0.55 8.40 8.32 2dizA20 ALA 42 HA -0.20 -0.06 0.27 -0.75 4.34 3.60 2dizA20 ALA 42 HB3 -0.12 0.07 0.06 -0.04 1.41 1.37 2dizA20 PRO 43 HA 0.00 0.06 0.44 -0.51 4.44 4.43 2dizA20 PRO 43 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.21 2dizA20 PRO 43 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 2dizA20 PRO 43 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 2dizA20 PRO 43 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2dizA20 PRO 43 HD2 -0.03 0.03 -0.69 -0.04 3.68 2.95 2dizA20 PRO 43 HD3 -0.04 0.14 0.09 -0.04 3.65 3.80 2dizA20 THR 44 H 0.03 0.25 -0.15 -0.55 8.28 7.86 2dizA20 THR 44 HA 0.03 -0.05 0.42 -0.75 4.39 4.04 2dizA20 THR 44 HB 0.08 0.05 0.28 -0.04 4.32 4.69 2dizA20 THR 44 HG23 0.09 0.01 -0.14 -0.04 1.22 1.13 2dizA20 TRP 45 H 0.23 0.73 -0.04 -0.55 7.97 8.34 2dizA20 TRP 45 HA 0.01 -0.02 0.28 -0.75 4.62 4.13 2dizA20 TRP 45 HB2 -0.07 -0.05 -0.01 -0.04 3.23 3.05 2dizA20 TRP 45 HB3 -0.08 0.11 -0.03 -0.04 3.23 3.20 2dizA20 TRP 45 HD1 -0.05 -0.02 -0.18 -0.04 7.22 6.93 2dizA20 TRP 45 HE1 -0.05 0.04 -0.28 -0.04 10.20 9.87 2dizA20 TRP 45 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.46 2dizA20 TRP 45 HZ2 -0.20 0.27 0.04 -0.04 7.44 7.51 2dizA20 TRP 45 HZ3 0.10 -0.03 -0.11 -0.04 7.13 7.05 2dizA20 TRP 45 HH2 -1.15 -0.02 -0.39 -0.04 7.19 5.59 2dizA20 GLU 46 H 0.11 0.26 -0.50 -0.55 8.60 7.93 2dizA20 GLU 46 HA -0.07 0.27 0.46 -0.75 4.29 4.20 2dizA20 GLU 46 HB2 0.01 0.23 0.24 -0.04 2.09 2.53 2dizA20 GLU 46 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 2dizA20 GLU 46 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 2dizA20 GLU 46 HG3 0.06 0.06 0.01 -0.04 2.34 2.43 2dizA20 GLU 47 H -0.02 0.45 0.07 -0.55 8.60 8.55 2dizA20 GLU 47 HA -0.06 -0.00 0.39 -0.75 4.29 3.87 2dizA20 GLU 47 HB2 -0.03 0.08 0.19 -0.04 2.09 2.28 2dizA20 GLU 47 HB3 -0.06 -0.09 0.07 -0.04 1.99 1.88 2dizA20 GLU 47 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 2dizA20 GLU 47 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 2dizA20 LEU 48 H -0.11 0.43 -0.36 -0.55 8.37 7.79 2dizA20 LEU 48 HA -0.10 -0.08 0.37 -0.75 4.35 3.78 2dizA20 LEU 48 HB2 -0.11 -0.09 0.04 -0.04 1.64 1.44 2dizA20 LEU 48 HB3 -0.47 0.24 0.12 -0.04 1.64 1.49 2dizA20 LEU 48 HG -0.01 0.07 -0.21 -0.04 1.64 1.45 2dizA20 LEU 48 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 2dizA20 LEU 48 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 2dizA20 SER 49 H -0.27 0.44 -0.05 -0.55 8.46 8.04 2dizA20 SER 49 HA -0.11 -0.10 0.32 -0.75 4.49 3.85 2dizA20 SER 49 HB2 -0.08 -0.28 -0.17 -0.04 3.95 3.37 2dizA20 SER 49 HB3 -0.21 0.11 0.18 -0.04 3.93 3.97 2dizA20 LYS 50 H -0.09 0.26 -0.54 -0.55 8.42 7.50 2dizA20 LYS 50 HA -0.04 0.04 0.57 -0.75 4.32 4.13 2dizA20 LYS 50 HB2 -0.08 0.10 0.19 -0.04 1.87 2.04 2dizA20 LYS 50 HB3 -0.06 -0.13 0.04 -0.04 1.79 1.60 2dizA20 LYS 50 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.37 2dizA20 LYS 50 HG3 -0.06 0.14 0.05 -0.04 1.46 1.55 2dizA20 LYS 50 HD2 -0.06 -0.02 0.09 -0.04 1.69 1.67 2dizA20 LYS 50 HD3 -0.04 -0.09 0.02 -0.04 1.68 1.52 2dizA20 LYS 50 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2dizA20 LYS 50 HE3 -0.04 0.10 -0.18 -0.04 2.99 2.83 2dizA20 LYS 51 H -0.13 0.31 0.11 -0.55 8.42 8.15 2dizA20 LYS 51 HA -0.27 -0.16 0.36 -0.75 4.32 3.50 2dizA20 LYS 51 HB2 -0.24 0.24 0.12 -0.04 1.87 1.95 2dizA20 LYS 51 HB3 -0.76 -0.07 -0.01 -0.04 1.79 0.91 2dizA20 LYS 51 HG2 -0.19 0.19 0.06 -0.04 1.46 1.47 2dizA20 LYS 51 HG3 -0.23 -0.10 -0.01 -0.04 1.46 1.09 2dizA20 LYS 51 HD2 -0.35 0.02 0.05 -0.04 1.69 1.36 2dizA20 LYS 51 HD3 -0.24 -0.10 -0.05 -0.04 1.68 1.25 2dizA20 LYS 51 HE2 -0.57 -0.07 -0.03 -0.04 2.99 2.28 2dizA20 LYS 51 HE3 -1.65 0.09 0.01 -0.04 2.99 1.40 2dizA20 GLU 52 H -0.26 0.02 0.20 -0.55 8.60 8.01 2dizA20 GLU 52 HA -0.01 0.24 0.98 -0.75 4.29 4.74 2dizA20 GLU 52 HB2 -0.07 -0.08 0.15 -0.04 2.09 2.05 2dizA20 GLU 52 HB3 -0.01 -0.04 -0.07 -0.04 1.99 1.83 2dizA20 GLU 52 HG2 -0.02 0.30 -0.05 -0.04 2.34 2.53 2dizA20 GLU 52 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 2dizA20 PHE 53 H 0.31 0.21 0.11 -0.55 8.34 8.41 2dizA20 PHE 53 HA 0.06 0.17 0.82 -0.75 4.62 4.91 2dizA20 PHE 53 HB2 -0.02 0.03 0.16 -0.04 3.15 3.28 2dizA20 PHE 53 HB3 -0.07 0.04 -0.00 -0.04 3.06 2.98 2dizA20 PHE 53 HD2 -0.14 -0.01 0.01 -0.04 7.28 7.10 2dizA20 PHE 53 HE2 -0.11 0.08 -0.05 -0.04 7.38 7.26 2dizA20 PHE 53 HZ 0.01 -0.02 -0.13 -0.04 7.32 7.13 2dizA20 PRO 54 HA 0.05 0.02 0.45 -0.51 4.44 4.44 2dizA20 PRO 54 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 2dizA20 PRO 54 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 2dizA20 PRO 54 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2dizA20 PRO 54 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2dizA20 PRO 54 HD2 0.07 0.07 0.28 -0.04 3.68 4.06 2dizA20 PRO 54 HD3 0.05 0.35 0.17 -0.04 3.65 4.19 2dizA20 GLY 55 H 0.03 0.11 0.17 -0.55 8.43 8.19 2dizA20 GLY 55 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2dizA20 GLY 55 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2dizA20 LEU 56 H 0.05 0.17 -0.66 -0.55 8.37 7.37 2dizA20 LEU 56 HA -0.01 0.14 0.92 -0.75 4.35 4.65 2dizA20 LEU 56 HB2 0.11 -0.01 -0.19 -0.04 1.64 1.51 2dizA20 LEU 56 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2dizA20 LEU 56 HG 0.03 0.24 -0.30 -0.04 1.64 1.56 2dizA20 LEU 56 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.84 2dizA20 LEU 56 HD23 -0.04 -0.04 0.07 -0.04 0.89 0.84 2dizA20 ALA 57 H -0.05 0.12 0.12 -0.55 8.40 8.06 2dizA20 ALA 57 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2dizA20 ALA 57 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 2dizA20 GLY 58 H -0.02 0.06 0.16 -0.55 8.43 8.08 2dizA20 GLY 58 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 2dizA20 GLY 58 HA3 -0.02 -0.00 0.38 -0.51 4.01 3.86 2dizA20 VAL 59 H -0.12 0.19 0.31 -0.55 8.24 8.07 2dizA20 VAL 59 HA -0.21 0.14 0.65 -0.75 4.13 3.95 2dizA20 VAL 59 HB -1.14 0.01 0.18 -0.04 2.12 1.12 2dizA20 VAL 59 HG13 -0.59 0.00 -0.19 -0.04 0.97 0.15 2dizA20 VAL 59 HG23 -0.91 0.07 -0.00 -0.04 0.95 0.07 2dizA20 LYS 60 H -0.05 0.81 0.42 -0.55 8.42 9.04 2dizA20 LYS 60 HA -0.00 0.08 0.70 -0.75 4.32 4.35 2dizA20 LYS 60 HB2 -0.00 0.12 0.18 -0.04 1.87 2.13 2dizA20 LYS 60 HB3 0.00 -0.12 -0.05 -0.04 1.79 1.58 2dizA20 LYS 60 HG2 -0.00 -0.12 -0.03 -0.04 1.46 1.27 2dizA20 LYS 60 HG3 -0.01 0.10 -0.13 -0.04 1.46 1.37 2dizA20 LYS 60 HD2 -0.01 -0.12 -0.08 -0.04 1.69 1.43 2dizA20 LYS 60 HD3 -0.01 -0.09 -0.06 -0.04 1.68 1.48 2dizA20 LYS 60 HE2 -0.01 0.09 -0.15 -0.04 2.99 2.87 2dizA20 LYS 60 HE3 -0.02 0.13 -0.08 -0.04 2.99 2.98 2dizA20 ILE 61 H -0.00 0.14 0.14 -0.55 8.25 7.98 2dizA20 ILE 61 HA 0.04 0.37 1.08 -0.75 4.18 4.91 2dizA20 ILE 61 HB -0.15 -0.05 0.18 -0.04 1.89 1.82 2dizA20 ILE 61 HG12 0.00 0.10 -0.20 -0.04 1.49 1.35 2dizA20 ILE 61 HG13 -0.18 0.02 -0.30 -0.04 1.21 0.72 2dizA20 ILE 61 HG23 -0.85 0.01 -0.07 -0.04 0.93 -0.02 2dizA20 ILE 61 HD13 0.01 0.04 -0.22 -0.04 0.88 0.67 2dizA20 ALA 62 H 0.19 0.58 0.15 -0.55 8.40 8.77 2dizA20 ALA 62 HA 0.14 -0.02 1.09 -0.75 4.34 4.80 2dizA20 ALA 62 HB3 0.02 -0.05 0.08 -0.04 1.41 1.42 2dizA20 GLU 63 H 0.08 0.47 0.34 -0.55 8.60 8.94 2dizA20 GLU 63 HA -0.19 -0.07 0.79 -0.75 4.29 4.06 2dizA20 GLU 63 HB2 -0.07 0.11 0.13 -0.04 2.09 2.22 2dizA20 GLU 63 HB3 0.26 0.04 -0.32 -0.04 1.99 1.93 2dizA20 GLU 63 HG2 0.18 0.03 -0.17 -0.04 2.34 2.34 2dizA20 GLU 63 HG3 0.10 -0.07 -0.16 -0.04 2.34 2.17 2dizA20 VAL 64 H -0.25 0.57 0.17 -0.55 8.24 8.18 2dizA20 VAL 64 HA -0.05 0.14 0.82 -0.75 4.13 4.28 2dizA20 VAL 64 HB -0.20 -0.02 -0.06 -0.04 2.12 1.80 2dizA20 VAL 64 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.81 2dizA20 VAL 64 HG23 0.08 0.03 -0.37 -0.04 0.95 0.65 2dizA20 ASP 65 H -0.11 0.17 0.16 -0.55 8.40 8.07 2dizA20 ASP 65 HA -0.60 0.27 0.66 -0.75 4.63 4.21 2dizA20 ASP 65 HB2 -0.12 0.01 0.22 -0.04 2.71 2.77 2dizA20 ASP 65 HB3 -0.18 -0.14 0.08 -0.04 2.70 2.42 2dizA20 CYS 66 H -0.27 0.66 0.34 -0.55 8.50 8.69 2dizA20 CYS 66 HA 0.05 0.06 0.48 -0.75 4.58 4.42 2dizA20 CYS 66 HB2 -0.02 0.02 0.03 -0.04 2.97 2.96 2dizA20 CYS 66 HB3 0.25 0.05 0.14 -0.04 2.97 3.37 2dizA20 THR 67 H -0.03 -0.09 -0.78 -0.55 8.28 6.84 2dizA20 THR 67 HA 0.09 0.29 0.85 -0.75 4.39 4.86 2dizA20 THR 67 HB 0.07 0.08 0.01 -0.04 4.32 4.45 2dizA20 THR 67 HG23 0.27 0.01 -0.20 -0.04 1.22 1.25 2dizA20 ALA 68 H -0.02 -0.10 0.09 -0.55 8.40 7.82 2dizA20 ALA 68 HA 0.00 0.30 0.93 -0.75 4.34 4.82 2dizA20 ALA 68 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2dizA20 GLU 69 H -0.01 0.19 0.16 -0.55 8.60 8.39 2dizA20 GLU 69 HA -0.01 0.24 0.87 -0.75 4.29 4.63 2dizA20 GLU 69 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 2dizA20 GLU 69 HB3 -0.03 -0.07 0.21 -0.04 1.99 2.05 2dizA20 GLU 69 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.32 2dizA20 GLU 69 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2dizA20 ARG 70 H 0.01 0.21 -0.63 -0.55 8.46 7.49 2dizA20 ARG 70 HA 0.04 0.03 0.18 -0.75 4.34 3.84 2dizA20 ARG 70 HB2 0.00 0.01 -0.08 -0.04 1.90 1.79 2dizA20 ARG 70 HB3 0.02 0.07 -0.09 -0.04 1.80 1.76 2dizA20 ARG 70 HG2 0.04 -0.07 -0.38 -0.04 1.67 1.23 2dizA20 ARG 70 HG3 0.01 0.09 -0.27 -0.04 1.67 1.46 2dizA20 ARG 70 HD2 0.03 0.02 -0.05 -0.04 3.22 3.17 2dizA20 ARG 70 HD3 0.02 0.07 -0.02 -0.04 3.22 3.25 2dizA20 ASN 71 H -0.01 0.10 -0.42 -0.55 8.53 7.65 2dizA20 ASN 71 HA -0.02 0.07 0.26 -0.75 4.76 4.31 2dizA20 ASN 71 HB2 -0.04 -0.08 0.01 -0.04 2.88 2.73 2dizA20 ASN 71 HB3 -0.05 0.07 -0.07 -0.04 2.79 2.69 2dizA20 ASN 71 HD21 -0.01 -0.12 -0.01 -0.04 7.03 6.84 2dizA20 ASN 71 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.73 2dizA20 ILE 72 H -0.06 0.30 -0.28 -0.55 8.25 7.66 2dizA20 ILE 72 HA -0.09 0.10 0.45 -0.75 4.18 3.89 2dizA20 ILE 72 HB -0.09 -0.03 0.10 -0.04 1.89 1.83 2dizA20 ILE 72 HG12 -0.56 0.05 -0.05 -0.04 1.49 0.88 2dizA20 ILE 72 HG13 -0.19 -0.08 0.01 -0.04 1.21 0.91 2dizA20 ILE 72 HG23 -0.33 0.01 -0.21 -0.04 0.93 0.36 2dizA20 ILE 72 HD13 -0.40 -0.02 -0.10 -0.04 0.88 0.32 2dizA20 CYS 73 H 0.03 0.21 -0.07 -0.55 8.50 8.12 2dizA20 CYS 73 HA -0.15 0.03 0.24 -0.75 4.58 3.94 2dizA20 CYS 73 HB2 0.06 -0.06 0.02 -0.04 2.97 2.95 2dizA20 CYS 73 HB3 0.09 0.11 -0.09 -0.04 2.97 3.04 2dizA20 SER 74 H 0.02 0.60 -0.16 -0.55 8.46 8.37 2dizA20 SER 74 HA 0.01 -0.00 0.28 -0.75 4.49 4.02 2dizA20 SER 74 HB2 0.02 -0.07 -0.03 -0.04 3.95 3.83 2dizA20 SER 74 HB3 -0.01 0.11 -0.09 -0.04 3.93 3.90 2dizA20 LYS 75 H -0.03 0.37 -0.35 -0.55 8.42 7.85 2dizA20 LYS 75 HA -0.10 -0.04 0.39 -0.75 4.32 3.82 2dizA20 LYS 75 HB2 -0.09 0.13 0.25 -0.04 1.87 2.12 2dizA20 LYS 75 HB3 -0.11 0.12 0.18 -0.04 1.79 1.93 2dizA20 LYS 75 HG2 -0.36 -0.01 -0.04 -0.04 1.46 1.01 2dizA20 LYS 75 HG3 -0.14 -0.05 0.07 -0.04 1.46 1.30 2dizA20 LYS 75 HD2 -0.17 -0.02 -0.03 -0.04 1.69 1.42 2dizA20 LYS 75 HD3 -0.22 -0.02 -0.04 -0.04 1.68 1.35 2dizA20 LYS 75 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.90 2dizA20 LYS 75 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 2dizA20 TYR 76 H 0.05 0.50 -0.45 -0.55 8.29 7.84 2dizA20 TYR 76 HA -0.07 0.13 0.69 -0.75 4.56 4.55 2dizA20 TYR 76 HB2 -0.44 0.04 0.04 -0.04 3.06 2.66 2dizA20 TYR 76 HB3 -0.25 -0.06 0.10 -0.04 2.98 2.73 2dizA20 TYR 76 HD2 -0.07 0.12 -0.14 -0.04 7.15 7.02 2dizA20 TYR 76 HE2 0.30 -0.05 -0.12 -0.04 6.85 6.94 2dizA20 SER 77 H -0.04 0.51 -0.55 -0.55 8.46 7.84 2dizA20 SER 77 HA -0.03 0.05 0.26 -0.75 4.49 4.02 2dizA20 SER 77 HB2 -0.03 0.03 -0.27 -0.04 3.95 3.65 2dizA20 SER 77 HB3 -0.03 -0.09 0.19 -0.04 3.93 3.96 2dizA20 VAL 78 H -0.05 0.33 -0.54 -0.55 8.24 7.43 2dizA20 VAL 78 HA -0.18 0.07 0.43 -0.75 4.13 3.70 2dizA20 VAL 78 HB -0.04 -0.11 -0.06 -0.04 2.12 1.87 2dizA20 VAL 78 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.48 2dizA20 VAL 78 HG23 -0.33 0.04 -0.06 -0.04 0.95 0.56 2dizA20 ARG 79 H -0.20 0.26 0.29 -0.55 8.46 8.26 2dizA20 ARG 79 HA -0.08 0.16 0.81 -0.75 4.34 4.48 2dizA20 ARG 79 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.83 2dizA20 ARG 79 HB3 -0.03 0.04 -0.09 -0.04 1.80 1.67 2dizA20 ARG 79 HG2 -0.04 0.02 0.03 -0.04 1.67 1.64 2dizA20 ARG 79 HG3 -0.10 -0.04 0.20 -0.04 1.67 1.68 2dizA20 ARG 79 HD2 -0.05 -0.00 -0.56 -0.04 3.22 2.58 2dizA20 ARG 79 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2dizA20 GLY 80 H -0.27 0.07 0.12 -0.55 8.43 7.81 2dizA20 GLY 80 HA2 -0.11 0.12 0.83 -0.51 4.01 4.35 2dizA20 GLY 80 HA3 -0.12 0.04 0.32 -0.51 4.01 3.74 2dizA20 TYR 81 H 0.13 0.17 0.11 -0.55 8.29 8.15 2dizA20 TYR 81 HA -0.06 0.15 0.53 -0.75 4.56 4.43 2dizA20 TYR 81 HB2 -0.23 -0.08 -0.02 -0.04 3.06 2.69 2dizA20 TYR 81 HB3 -0.16 -0.09 0.08 -0.04 2.98 2.77 2dizA20 TYR 81 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.94 2dizA20 TYR 81 HE2 0.25 0.02 -0.09 -0.04 6.85 7.00 2dizA20 PRO 82 HA 0.07 0.00 0.40 -0.51 4.44 4.40 2dizA20 PRO 82 HB2 -0.10 0.13 -0.10 -0.04 2.28 2.17 2dizA20 PRO 82 HB3 -0.05 -0.08 0.07 -0.04 2.02 1.91 2dizA20 PRO 82 HG2 -0.02 0.10 -0.02 -0.04 2.03 2.05 2dizA20 PRO 82 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 2dizA20 PRO 82 HD2 0.04 0.15 0.25 -0.04 3.68 4.08 2dizA20 PRO 82 HD3 0.04 -0.09 0.09 -0.04 3.65 3.64 2dizA20 THR 83 H -0.02 0.32 0.17 -0.55 8.28 8.21 2dizA20 THR 83 HA -0.04 0.24 1.03 -0.75 4.39 4.86 2dizA20 THR 83 HB 0.07 0.03 0.18 -0.04 4.32 4.56 2dizA20 THR 83 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.04 2dizA20 LEU 84 H -0.01 0.29 0.21 -0.55 8.37 8.32 2dizA20 LEU 84 HA -0.20 0.22 1.06 -0.75 4.35 4.67 2dizA20 LEU 84 HB2 0.05 -0.03 0.11 -0.04 1.64 1.73 2dizA20 LEU 84 HB3 -0.13 0.06 0.08 -0.04 1.64 1.61 2dizA20 LEU 84 HG -0.11 -0.07 -0.39 -0.04 1.64 1.03 2dizA20 LEU 84 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 2dizA20 LEU 84 HD23 -0.44 0.02 -0.08 -0.04 0.89 0.36 2dizA20 LEU 85 H -0.07 0.50 0.26 -0.55 8.37 8.51 2dizA20 LEU 85 HA 0.13 0.12 0.83 -0.75 4.35 4.68 2dizA20 LEU 85 HB2 0.47 -0.04 -0.01 -0.04 1.64 2.02 2dizA20 LEU 85 HB3 -0.14 0.03 -0.03 -0.04 1.64 1.47 2dizA20 LEU 85 HG 0.11 -0.11 -0.67 -0.04 1.64 0.94 2dizA20 LEU 85 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.71 2dizA20 LEU 85 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 2dizA20 LEU 86 H 0.16 0.39 0.30 -0.55 8.37 8.67 2dizA20 LEU 86 HA 0.53 0.17 0.84 -0.75 4.35 5.15 2dizA20 LEU 86 HB2 0.49 0.03 0.07 -0.04 1.64 2.19 2dizA20 LEU 86 HB3 0.17 -0.11 0.18 -0.04 1.64 1.84 2dizA20 LEU 86 HG 0.10 0.01 -0.18 -0.04 1.64 1.53 2dizA20 LEU 86 HD13 0.10 0.01 -0.06 -0.04 0.93 0.94 2dizA20 LEU 86 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 2dizA20 PHE 87 H 0.32 0.26 0.16 -0.55 8.34 8.52 2dizA20 PHE 87 HA 0.10 0.31 0.95 -0.75 4.62 5.23 2dizA20 PHE 87 HB2 0.04 0.09 0.15 -0.04 3.15 3.39 2dizA20 PHE 87 HB3 0.06 -0.04 -0.14 -0.04 3.06 2.89 2dizA20 PHE 87 HD2 0.13 0.04 -0.43 -0.04 7.28 6.98 2dizA20 PHE 87 HE2 0.32 -0.01 -0.15 -0.04 7.38 7.50 2dizA20 PHE 87 HZ -0.10 -0.02 -0.15 -0.04 7.32 7.01 2dizA20 ARG 88 H 0.11 0.39 0.08 -0.55 8.46 8.49 2dizA20 ARG 88 HA 0.06 0.25 0.94 -0.75 4.34 4.83 2dizA20 ARG 88 HB2 0.01 -0.04 -0.11 -0.04 1.90 1.72 2dizA20 ARG 88 HB3 0.02 0.03 0.10 -0.04 1.80 1.90 2dizA20 ARG 88 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 2dizA20 ARG 88 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2dizA20 ARG 88 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2dizA20 ARG 88 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.11 2dizA20 GLY 89 H 0.05 0.47 -0.01 -0.55 8.43 8.39 2dizA20 GLY 89 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 2dizA20 GLY 89 HA3 0.04 0.13 0.75 -0.51 4.01 4.42 2dizA20 GLY 90 H 0.11 -0.03 -0.52 -0.55 8.43 7.45 2dizA20 GLY 90 HA2 0.06 0.04 -0.04 -0.51 4.01 3.56 2dizA20 GLY 90 HA3 0.06 0.20 0.81 -0.51 4.01 4.57 2dizA20 LYS 91 H 0.18 0.03 -0.13 -0.55 8.42 7.95 2dizA20 LYS 91 HA 0.28 0.17 0.78 -0.75 4.32 4.80 2dizA20 LYS 91 HB2 0.10 0.05 -0.07 -0.04 1.87 1.91 2dizA20 LYS 91 HB3 0.12 0.03 0.06 -0.04 1.79 1.95 2dizA20 LYS 91 HG2 0.10 0.03 -0.60 -0.04 1.46 0.94 2dizA20 LYS 91 HG3 0.07 0.00 -0.13 -0.04 1.46 1.37 2dizA20 LYS 91 HD2 0.14 -0.01 0.09 -0.04 1.69 1.87 2dizA20 LYS 91 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 2dizA20 LYS 91 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2dizA20 LYS 91 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 2dizA20 LYS 92 H 0.24 0.11 0.11 -0.55 8.42 8.32 2dizA20 LYS 92 HA -0.59 0.18 0.54 -0.75 4.32 3.69 2dizA20 LYS 92 HB2 -0.10 -0.02 -0.00 -0.04 1.87 1.71 2dizA20 LYS 92 HB3 0.24 -0.01 0.07 -0.04 1.79 2.05 2dizA20 LYS 92 HG2 0.07 -0.05 0.08 -0.04 1.46 1.52 2dizA20 LYS 92 HG3 0.02 0.05 -0.24 -0.04 1.46 1.25 2dizA20 LYS 92 HD2 0.12 -0.00 -0.00 -0.04 1.69 1.76 2dizA20 LYS 92 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2dizA20 LYS 92 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2dizA20 LYS 92 HE3 0.07 -0.02 -0.08 -0.04 2.99 2.92 2dizA20 VAL 93 H -0.26 0.51 0.31 -0.55 8.24 8.25 2dizA20 VAL 93 HA -0.02 0.21 0.91 -0.75 4.13 4.49 2dizA20 VAL 93 HB -0.01 -0.12 0.07 -0.04 2.12 2.01 2dizA20 VAL 93 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 2dizA20 VAL 93 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 2dizA20 SER 94 H 0.02 0.14 0.26 -0.55 8.46 8.33 2dizA20 SER 94 HA 0.06 0.11 0.52 -0.75 4.49 4.43 2dizA20 SER 94 HB2 0.04 0.16 -0.27 -0.04 3.95 3.84 2dizA20 SER 94 HB3 0.20 -0.04 -0.12 -0.04 3.93 3.93 2dizA20 GLU 95 H 0.09 0.20 0.14 -0.55 8.60 8.48 2dizA20 GLU 95 HA 0.11 0.16 0.92 -0.75 4.29 4.73 2dizA20 GLU 95 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 2dizA20 GLU 95 HB3 0.05 -0.03 0.16 -0.04 1.99 2.13 2dizA20 GLU 95 HG2 0.04 -0.03 -0.29 -0.04 2.34 2.02 2dizA20 GLU 95 HG3 0.04 0.32 0.16 -0.04 2.34 2.82 2dizA20 HIS 96 H 0.04 0.20 0.06 -0.55 8.41 8.16 2dizA20 HIS 96 HA -0.43 0.03 0.33 -0.75 4.63 3.80 2dizA20 HIS 96 HB2 -0.77 -0.00 0.05 -0.04 3.26 2.50 2dizA20 HIS 96 HB3 -0.16 -0.02 0.14 -0.04 3.20 3.12 2dizA20 HIS 96 HD2 -0.64 -0.00 -0.01 -0.04 6.97 6.27 2dizA20 HIS 96 HE1 0.02 -0.08 -0.34 -0.04 7.75 7.31 2dizA20 SER 97 H -0.01 0.22 0.21 -0.55 8.46 8.33 2dizA20 SER 97 HA 0.08 0.18 0.84 -0.75 4.49 4.84 2dizA20 SER 97 HB2 0.04 0.00 0.23 -0.04 3.95 4.19 2dizA20 SER 97 HB3 0.04 -0.04 0.15 -0.04 3.93 4.05 2dizA20 GLY 98 H 0.26 0.39 -0.20 -0.55 8.43 8.33 2dizA20 GLY 98 HA2 0.10 0.07 0.34 -0.51 4.01 4.00 2dizA20 GLY 98 HA3 0.15 0.05 0.30 -0.51 4.01 4.00 2dizA20 GLY 99 H 0.12 0.13 0.09 -0.55 8.43 8.23 2dizA20 GLY 99 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 2dizA20 GLY 99 HA3 0.09 -0.00 0.34 -0.51 4.01 3.92 2dizA20 ARG 100 H 0.02 0.11 0.11 -0.55 8.46 8.14 2dizA20 ARG 100 HA -0.14 0.25 0.63 -0.75 4.34 4.31 2dizA20 ARG 100 HB2 -0.00 -0.06 0.10 -0.04 1.90 1.90 2dizA20 ARG 100 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.86 2dizA20 ARG 100 HG2 -0.12 0.07 -0.06 -0.04 1.67 1.52 2dizA20 ARG 100 HG3 -0.01 0.07 0.01 -0.04 1.67 1.69 2dizA20 ARG 100 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.07 2dizA20 ARG 100 HD3 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2dizA20 ASP 101 H 0.03 0.11 -0.71 -0.55 8.40 7.28 2dizA20 ASP 101 HA 0.03 0.22 0.66 -0.75 4.63 4.78 2dizA20 ASP 101 HB2 0.04 -0.15 -0.03 -0.04 2.71 2.52 2dizA20 ASP 101 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2dizA20 LEU 102 H 0.02 0.18 0.13 -0.55 8.37 8.16 2dizA20 LEU 102 HA 0.04 0.17 0.29 -0.75 4.35 4.10 2dizA20 LEU 102 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 2dizA20 LEU 102 HB3 -0.00 -0.10 0.19 -0.04 1.64 1.68 2dizA20 LEU 102 HG -0.05 -0.02 -0.27 -0.04 1.64 1.26 2dizA20 LEU 102 HD13 -0.07 0.02 -0.15 -0.04 0.93 0.69 2dizA20 LEU 102 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 2dizA20 ASP 103 H 0.01 0.11 -0.06 -0.55 8.40 7.91 2dizA20 ASP 103 HA 0.02 0.14 0.42 -0.75 4.63 4.46 2dizA20 ASP 103 HB2 0.02 -0.06 0.07 -0.04 2.71 2.70 2dizA20 ASP 103 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 2dizA20 SER 104 H 0.06 -0.02 -0.35 -0.55 8.46 7.60 2dizA20 SER 104 HA 0.12 0.03 0.30 -0.75 4.49 4.20 2dizA20 SER 104 HB2 0.08 -0.15 -0.06 -0.04 3.95 3.77 2dizA20 SER 104 HB3 0.15 0.22 -0.00 -0.04 3.93 4.25 2dizA20 LEU 105 H 0.12 0.36 -0.74 -0.55 8.37 7.57 2dizA20 LEU 105 HA 0.25 0.06 0.54 -0.75 4.35 4.44 2dizA20 LEU 105 HB2 0.13 0.23 0.09 -0.04 1.64 2.05 2dizA20 LEU 105 HB3 0.22 -0.05 -0.09 -0.04 1.64 1.69 2dizA20 LEU 105 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 2dizA20 LEU 105 HD13 0.27 -0.01 -0.26 -0.04 0.93 0.88 2dizA20 LEU 105 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.80 2dizA20 HIS 106 H 0.19 0.35 -0.01 -0.55 8.41 8.40 2dizA20 HIS 106 HA 0.09 0.07 0.39 -0.75 4.63 4.43 2dizA20 HIS 106 HB2 -0.05 0.03 0.16 -0.04 3.26 3.36 2dizA20 HIS 106 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.24 2dizA20 HIS 106 HD2 -0.53 0.05 -0.08 -0.04 6.97 6.38 2dizA20 HIS 106 HE1 -0.23 0.10 0.04 -0.04 7.75 7.61 2dizA20 ARG 107 H 0.16 0.49 -0.06 -0.55 8.46 8.50 2dizA20 ARG 107 HA 0.02 0.04 0.29 -0.75 4.34 3.94 2dizA20 ARG 107 HB2 0.05 0.01 -0.04 -0.04 1.90 1.87 2dizA20 ARG 107 HB3 0.08 -0.01 0.04 -0.04 1.80 1.87 2dizA20 ARG 107 HG2 0.17 0.06 -0.08 -0.04 1.67 1.78 2dizA20 ARG 107 HG3 0.14 0.04 -0.10 -0.04 1.67 1.71 2dizA20 ARG 107 HD2 0.12 -0.01 0.04 -0.04 3.22 3.33 2dizA20 ARG 107 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.21 2dizA20 PHE 108 H 0.26 0.25 -0.51 -0.55 8.34 7.78 2dizA20 PHE 108 HA -0.09 0.01 0.27 -0.75 4.62 4.06 2dizA20 PHE 108 HB2 -0.10 0.05 0.07 -0.04 3.15 3.13 2dizA20 PHE 108 HB3 0.11 0.23 0.12 -0.04 3.06 3.47 2dizA20 PHE 108 HD2 -0.36 0.03 -0.10 -0.04 7.28 6.81 2dizA20 PHE 108 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.07 2dizA20 PHE 108 HZ 0.03 0.04 -0.28 -0.04 7.32 7.06 2dizA20 VAL 109 H 0.14 0.44 -0.11 -0.55 8.24 8.15 2dizA20 VAL 109 HA -0.29 -0.05 0.38 -0.75 4.13 3.41 2dizA20 VAL 109 HB 0.12 0.14 0.13 -0.04 2.12 2.47 2dizA20 VAL 109 HG13 -0.35 -0.01 -0.15 -0.04 0.97 0.43 2dizA20 VAL 109 HG23 -0.25 0.01 0.01 -0.04 0.95 0.68 2dizA20 LEU 110 H -0.08 0.65 -0.13 -0.55 8.37 8.26 2dizA20 LEU 110 HA -0.05 0.03 0.29 -0.75 4.35 3.85 2dizA20 LEU 110 HB2 -0.07 0.06 0.08 -0.04 1.64 1.66 2dizA20 LEU 110 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 2dizA20 LEU 110 HG -0.40 0.10 -0.02 -0.04 1.64 1.27 2dizA20 LEU 110 HD13 -0.05 -0.06 -0.22 -0.04 0.93 0.56 2dizA20 LEU 110 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.79 2dizA20 SER 111 H -0.13 0.65 -0.28 -0.55 8.46 8.15 2dizA20 SER 111 HA -0.09 0.06 0.51 -0.75 4.49 4.21 2dizA20 SER 111 HB2 -0.16 0.07 0.05 -0.04 3.95 3.87 2dizA20 SER 111 HB3 -0.11 -0.07 0.02 -0.04 3.93 3.73 2dizA20 GLN 112 H -0.32 0.43 -0.18 -0.55 8.47 7.86 2dizA20 GLN 112 HA -0.29 0.01 0.47 -0.75 4.36 3.80 2dizA20 GLN 112 HB2 -0.48 0.04 0.23 -0.04 2.15 1.90 2dizA20 GLN 112 HB3 -0.32 -0.10 -0.05 -0.04 2.02 1.51 2dizA20 GLN 112 HG2 -1.51 0.15 -0.09 -0.04 2.40 0.90 2dizA20 GLN 112 HG3 -1.21 -0.13 -0.12 -0.04 2.39 0.89 2dizA20 GLN 112 HE21 -0.63 -0.01 -0.11 -0.04 6.97 6.18 2dizA20 GLN 112 HE22 -0.18 -0.01 -0.08 -0.04 7.69 7.37 2dizA20 ALA 113 H -0.19 0.73 0.04 -0.55 8.40 8.43 2dizA20 ALA 113 HA -0.10 0.03 0.47 -0.75 4.34 4.00 2dizA20 ALA 113 HB3 -0.12 -0.03 0.13 -0.04 1.41 1.35 2dizA20 LYS 114 H -0.10 0.59 -0.94 -0.55 8.42 7.41 2dizA20 LYS 114 HA -0.05 0.09 0.85 -0.75 4.32 4.46 2dizA20 LYS 114 HB2 -0.07 0.38 -0.11 -0.04 1.87 2.03 2dizA20 LYS 114 HB3 -0.06 0.02 0.17 -0.04 1.79 1.88 2dizA20 LYS 114 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 2dizA20 LYS 114 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 2dizA20 LYS 114 HD2 -0.04 0.19 -0.01 -0.04 1.69 1.79 2dizA20 LYS 114 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 2dizA20 LYS 114 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2dizA20 LYS 114 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2dizA20 ASP 115 H -0.04 0.20 -0.04 -0.55 8.40 7.97 2dizA20 ASP 115 HA -0.04 0.19 0.64 -0.75 4.63 4.67 2dizA20 ASP 115 HB2 -0.03 0.02 0.06 -0.04 2.71 2.71 2dizA20 ASP 115 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.77 2dizA20 GLU 116 H -0.03 0.32 -0.85 -0.55 8.60 7.49 2dizA20 GLU 116 HA -0.02 0.12 0.91 -0.75 4.29 4.55 2dizA20 GLU 116 HB2 -0.02 0.05 0.10 -0.04 2.09 2.19 2dizA20 GLU 116 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 2dizA20 GLU 116 HG2 -0.02 -0.11 -0.49 -0.04 2.34 1.69 2dizA20 GLU 116 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 2dizA20 LEU 117 H -0.02 0.17 -0.09 -0.55 8.37 7.89 2dizA20 LEU 117 HA -0.02 0.20 0.37 -0.75 4.35 4.15 2dizA20 LEU 117 HB2 -0.01 0.00 0.07 -0.04 1.64 1.65 2dizA20 LEU 117 HB3 -0.01 -0.00 0.06 -0.04 1.64 1.64 2dizA20 LEU 117 HG -0.02 0.05 -0.01 -0.04 1.64 1.61 2dizA20 LEU 117 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2dizA20 LEU 117 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83