============================================================================= 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 2 0.900 87.823 18.035 -2.098 -99.200 -91.000 TRP 5 1.040 77.212 13.985 -2.155 -99.200 -91.000 TRP6 5 1.020 75.594 13.791 -0.456 -99.200 -91.000 PHE 29 1.000 69.111 2.015 8.512 -99.200 -91.000 TYR 76 0.840 75.824 3.861 -11.125 -99.200 -91.000 HIS 77 0.900 76.929 -2.614 -10.966 -99.200 -91.000 HIS 90 0.900 74.127 -16.211 -18.619 -99.200 -91.000 HIS 91 0.900 73.180 -16.441 -25.564 -99.200 -91.000 HIS 92 0.900 68.767 -14.088 -26.711 -99.200 -91.000 HIS 93 0.900 66.860 -8.507 -21.723 -99.200 -91.000 HIS 94 0.900 61.644 -16.162 -19.860 -99.200 -91.000 HIS 95 0.900 60.779 -12.029 -23.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA20 MET 1 HA -0.21 -0.01 0.18 -0.75 4.52 3.73 2jsxA20 MET 1 HB2 -0.10 0.03 0.10 -0.04 2.15 2.13 2jsxA20 MET 1 HB3 -0.13 -0.01 0.07 -0.04 2.03 1.91 2jsxA20 MET 1 HG2 -0.02 0.03 -0.21 -0.04 2.63 2.38 2jsxA20 MET 1 HG3 -0.04 0.01 -0.02 -0.04 2.56 2.47 2jsxA20 MET 1 HE3 0.06 0.01 -0.03 -0.04 2.10 2.10 2jsxA20 HIS 2 H -0.42 0.18 0.11 -0.55 8.41 7.74 2jsxA20 HIS 2 HA -0.03 0.21 0.67 -0.75 4.63 4.73 2jsxA20 HIS 2 HB2 -0.00 -0.02 0.18 -0.04 3.26 3.38 2jsxA20 HIS 2 HB3 -0.02 0.05 -0.02 -0.04 3.20 3.17 2jsxA20 HIS 2 HD2 0.01 -0.02 -0.20 -0.04 6.97 6.72 2jsxA20 HIS 2 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2jsxA20 THR 3 H -0.07 0.12 0.06 -0.55 8.28 7.84 2jsxA20 THR 3 HA 0.11 0.11 0.48 -0.75 4.39 4.33 2jsxA20 THR 3 HB 0.07 0.01 -0.07 -0.04 4.32 4.28 2jsxA20 THR 3 HG23 0.07 0.02 -0.01 -0.04 1.22 1.26 2jsxA20 ASN 4 H 0.11 0.15 0.06 -0.55 8.53 8.30 2jsxA20 ASN 4 HA 0.25 0.20 0.95 -0.75 4.76 5.40 2jsxA20 ASN 4 HB2 0.09 0.02 0.10 -0.04 2.88 3.04 2jsxA20 ASN 4 HB3 0.08 -0.04 0.19 -0.04 2.79 2.98 2jsxA20 ASN 4 HD21 0.07 0.00 0.01 -0.04 7.03 7.08 2jsxA20 ASN 4 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2jsxA20 TRP 5 H 0.63 0.38 -0.27 -0.55 7.97 8.16 2jsxA20 TRP 5 HA 0.01 0.08 0.57 -0.75 4.62 4.53 2jsxA20 TRP 5 HB2 0.00 0.00 -0.70 -0.04 3.23 2.49 2jsxA20 TRP 5 HB3 -0.00 -0.05 -0.05 -0.04 3.23 3.08 2jsxA20 TRP 5 HD1 0.01 0.02 0.07 -0.04 7.22 7.28 2jsxA20 TRP 5 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 2jsxA20 TRP 5 HE3 0.01 -0.15 -0.50 -0.04 7.59 6.91 2jsxA20 TRP 5 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.35 2jsxA20 TRP 5 HZ3 0.01 0.12 -0.09 -0.04 7.13 7.13 2jsxA20 TRP 5 HH2 0.01 0.01 -0.05 -0.04 7.19 7.11 2jsxA20 GLN 6 H 0.13 0.18 0.23 -0.55 8.47 8.46 2jsxA20 GLN 6 HA -0.02 0.01 0.35 -0.75 4.36 3.94 2jsxA20 GLN 6 HB2 0.05 0.05 0.00 -0.04 2.15 2.21 2jsxA20 GLN 6 HB3 0.06 0.04 0.14 -0.04 2.02 2.21 2jsxA20 GLN 6 HG2 0.08 0.07 0.10 -0.04 2.40 2.61 2jsxA20 GLN 6 HG3 0.05 -0.03 0.03 -0.04 2.39 2.40 2jsxA20 GLN 6 HE21 0.03 0.05 -0.02 -0.04 6.97 6.98 2jsxA20 GLN 6 HE22 0.02 -0.05 0.05 -0.04 7.69 7.66 2jsxA20 VAL 7 H -0.10 0.12 0.23 -0.55 8.24 7.94 2jsxA20 VAL 7 HA -0.14 0.32 1.02 -0.75 4.13 4.58 2jsxA20 VAL 7 HB -0.18 -0.02 -0.01 -0.04 2.12 1.87 2jsxA20 VAL 7 HG13 -0.45 0.03 -0.05 -0.04 0.97 0.45 2jsxA20 VAL 7 HG23 -0.14 -0.02 -0.05 -0.04 0.95 0.70 2jsxA20 CYS 8 H -0.04 0.73 0.31 -0.55 8.50 8.96 2jsxA20 CYS 8 HA 0.11 0.06 0.57 -0.75 4.58 4.56 2jsxA20 CYS 8 HB2 0.03 -0.05 0.06 -0.04 2.97 2.97 2jsxA20 CYS 8 HB3 0.06 0.09 0.09 -0.04 2.97 3.16 2jsxA20 SER 9 H 0.06 0.12 0.18 -0.55 8.46 8.28 2jsxA20 SER 9 HA 0.01 0.35 1.14 -0.75 4.49 5.23 2jsxA20 SER 9 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2jsxA20 SER 9 HB3 0.03 -0.06 0.13 -0.04 3.93 3.99 2jsxA20 LEU 10 H 0.02 0.74 0.45 -0.55 8.37 9.02 2jsxA20 LEU 10 HA 0.02 0.27 1.10 -0.75 4.35 4.98 2jsxA20 LEU 10 HB2 0.02 -0.06 0.20 -0.04 1.64 1.76 2jsxA20 LEU 10 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2jsxA20 LEU 10 HG 0.02 0.03 -0.29 -0.04 1.64 1.35 2jsxA20 LEU 10 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2jsxA20 LEU 10 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2jsxA20 VAL 11 H 0.01 0.79 0.26 -0.55 8.24 8.75 2jsxA20 VAL 11 HA 0.01 0.15 0.96 -0.75 4.13 4.50 2jsxA20 VAL 11 HB 0.01 -0.03 0.14 -0.04 2.12 2.19 2jsxA20 VAL 11 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.78 2jsxA20 VAL 11 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2jsxA20 VAL 12 H 0.01 0.81 0.22 -0.55 8.24 8.73 2jsxA20 VAL 12 HA 0.01 0.21 1.11 -0.75 4.13 4.70 2jsxA20 VAL 12 HB 0.02 0.01 0.24 -0.04 2.12 2.35 2jsxA20 VAL 12 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 2jsxA20 VAL 12 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 2jsxA20 GLN 13 H 0.01 0.85 0.36 -0.55 8.47 9.14 2jsxA20 GLN 13 HA 0.00 0.17 0.85 -0.75 4.36 4.63 2jsxA20 GLN 13 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 2jsxA20 GLN 13 HB3 0.00 -0.15 0.29 -0.04 2.02 2.12 2jsxA20 GLN 13 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 2jsxA20 GLN 13 HG3 0.00 0.06 -0.05 -0.04 2.39 2.36 2jsxA20 GLN 13 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 2jsxA20 GLN 13 HE22 -0.00 0.03 0.04 -0.04 7.69 7.73 2jsxA20 ALA 14 H 0.01 0.83 0.36 -0.55 8.40 9.06 2jsxA20 ALA 14 HA 0.01 0.07 1.06 -0.75 4.34 4.72 2jsxA20 ALA 14 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 2jsxA20 LYS 15 H 0.01 0.69 0.26 -0.55 8.42 8.82 2jsxA20 LYS 15 HA 0.00 0.04 0.56 -0.75 4.32 4.17 2jsxA20 LYS 15 HB2 0.01 0.10 0.23 -0.04 1.87 2.17 2jsxA20 LYS 15 HB3 0.00 -0.20 0.01 -0.04 1.79 1.56 2jsxA20 LYS 15 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 2jsxA20 LYS 15 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2jsxA20 LYS 15 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2jsxA20 LYS 15 HD3 0.01 0.17 0.09 -0.04 1.68 1.90 2jsxA20 LYS 15 HE2 0.00 0.05 -0.07 -0.04 2.99 2.94 2jsxA20 LYS 15 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jsxA20 SER 16 H 0.00 0.24 0.27 -0.55 8.46 8.43 2jsxA20 SER 16 HA 0.00 0.07 0.39 -0.75 4.49 4.19 2jsxA20 SER 16 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 2jsxA20 SER 16 HB3 0.00 0.11 0.01 -0.04 3.93 4.02 2jsxA20 GLU 17 H 0.00 0.08 -0.27 -0.55 8.60 7.86 2jsxA20 GLU 17 HA 0.00 0.12 0.43 -0.75 4.29 4.08 2jsxA20 GLU 17 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 2jsxA20 GLU 17 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2jsxA20 GLU 17 HG2 0.00 -0.10 -0.02 -0.04 2.34 2.18 2jsxA20 GLU 17 HG3 0.00 0.07 -0.28 -0.04 2.34 2.09 2jsxA20 ARG 18 H 0.00 0.51 -0.51 -0.55 8.46 7.91 2jsxA20 ARG 18 HA 0.00 0.19 0.81 -0.75 4.34 4.59 2jsxA20 ARG 18 HB2 0.00 -0.03 -0.12 -0.04 1.90 1.71 2jsxA20 ARG 18 HB3 0.01 0.11 0.08 -0.04 1.80 1.95 2jsxA20 ARG 18 HG2 0.01 -0.05 0.14 -0.04 1.67 1.73 2jsxA20 ARG 18 HG3 0.00 -0.01 0.09 -0.04 1.67 1.71 2jsxA20 ARG 18 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2jsxA20 ARG 18 HD3 0.01 -0.02 0.09 -0.04 3.22 3.26 2jsxA20 ILE 19 H 0.00 0.27 -0.28 -0.55 8.25 7.69 2jsxA20 ILE 19 HA 0.01 0.10 0.19 -0.75 4.18 3.72 2jsxA20 ILE 19 HB 0.00 0.03 0.10 -0.04 1.89 1.97 2jsxA20 ILE 19 HG12 0.00 0.05 0.10 -0.04 1.49 1.60 2jsxA20 ILE 19 HG13 0.00 -0.02 0.03 -0.04 1.21 1.17 2jsxA20 ILE 19 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 2jsxA20 ILE 19 HD13 0.01 0.00 -0.32 -0.04 0.88 0.53 2jsxA20 SER 20 H -0.00 0.17 -0.13 -0.55 8.46 7.95 2jsxA20 SER 20 HA -0.00 0.08 0.27 -0.75 4.49 4.08 2jsxA20 SER 20 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2jsxA20 SER 20 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 2jsxA20 ASP 21 H -0.00 0.08 -0.48 -0.55 8.40 7.45 2jsxA20 ASP 21 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2jsxA20 ASP 21 HB2 0.00 0.18 0.15 -0.04 2.71 3.01 2jsxA20 ASP 21 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 2jsxA20 ILE 22 H 0.00 0.58 -0.04 -0.55 8.25 8.25 2jsxA20 ILE 22 HA 0.01 0.04 0.33 -0.75 4.18 3.81 2jsxA20 ILE 22 HB 0.01 0.06 0.03 -0.04 1.89 1.95 2jsxA20 ILE 22 HG12 0.02 0.04 -0.11 -0.04 1.49 1.40 2jsxA20 ILE 22 HG13 0.01 0.17 0.08 -0.04 1.21 1.43 2jsxA20 ILE 22 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 2jsxA20 ILE 22 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 2jsxA20 SER 23 H -0.00 0.64 -0.24 -0.55 8.46 8.32 2jsxA20 SER 23 HA -0.00 -0.02 0.26 -0.75 4.49 3.98 2jsxA20 SER 23 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 2jsxA20 SER 23 HB3 -0.01 -0.04 0.00 -0.04 3.93 3.85 2jsxA20 THR 24 H -0.03 0.39 -0.44 -0.55 8.28 7.66 2jsxA20 THR 24 HA -0.04 0.06 0.36 -0.75 4.39 4.02 2jsxA20 THR 24 HB -0.04 0.15 0.15 -0.04 4.32 4.54 2jsxA20 THR 24 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 2jsxA20 GLN 25 H -0.06 0.26 -0.21 -0.55 8.47 7.92 2jsxA20 GLN 25 HA -0.21 0.05 0.33 -0.75 4.36 3.78 2jsxA20 GLN 25 HB2 -0.03 0.11 0.23 -0.04 2.15 2.41 2jsxA20 GLN 25 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.93 2jsxA20 GLN 25 HG2 -0.06 -0.03 0.00 -0.04 2.40 2.27 2jsxA20 GLN 25 HG3 -0.04 0.07 0.04 -0.04 2.39 2.41 2jsxA20 GLN 25 HE21 -0.01 0.29 -0.53 -0.04 6.97 6.69 2jsxA20 GLN 25 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.50 2jsxA20 LEU 26 H -0.05 0.70 -0.04 -0.55 8.37 8.44 2jsxA20 LEU 26 HA 0.15 0.05 0.32 -0.75 4.35 4.12 2jsxA20 LEU 26 HB2 0.02 0.02 -0.02 -0.04 1.64 1.63 2jsxA20 LEU 26 HB3 0.10 -0.07 -0.10 -0.04 1.64 1.53 2jsxA20 LEU 26 HG 0.06 0.23 -0.02 -0.04 1.64 1.87 2jsxA20 LEU 26 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 2jsxA20 LEU 26 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 2jsxA20 ASN 27 H -0.09 0.32 -0.45 -0.55 8.53 7.77 2jsxA20 ASN 27 HA -0.01 0.24 0.62 -0.75 4.76 4.85 2jsxA20 ASN 27 HB2 -0.05 0.15 0.14 -0.04 2.88 3.08 2jsxA20 ASN 27 HB3 -0.03 -0.04 0.19 -0.04 2.79 2.87 2jsxA20 ASN 27 HD21 -0.02 0.67 0.17 -0.04 7.03 7.81 2jsxA20 ASN 27 HD22 -0.00 -0.08 0.09 -0.04 7.74 7.70 2jsxA20 ALA 28 H -0.37 0.27 -0.76 -0.55 8.40 6.99 2jsxA20 ALA 28 HA -0.13 0.07 0.64 -0.75 4.34 4.17 2jsxA20 ALA 28 HB3 -0.35 0.04 0.11 -0.04 1.41 1.17 2jsxA20 PHE 29 H -0.20 0.27 -0.22 -0.55 8.34 7.65 2jsxA20 PHE 29 HA 0.02 0.16 0.79 -0.75 4.62 4.83 2jsxA20 PHE 29 HB2 0.02 0.02 0.04 -0.04 3.15 3.19 2jsxA20 PHE 29 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 2jsxA20 PHE 29 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 2jsxA20 PHE 29 HE2 0.01 -0.06 -0.17 -0.04 7.38 7.12 2jsxA20 PHE 29 HZ 0.01 -0.01 -0.18 -0.04 7.32 7.10 2jsxA20 PRO 30 HA 0.08 0.07 0.44 -0.51 4.44 4.52 2jsxA20 PRO 30 HB2 0.08 -0.02 0.15 -0.04 2.28 2.44 2jsxA20 PRO 30 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2jsxA20 PRO 30 HG2 0.08 -0.02 0.11 -0.04 2.03 2.16 2jsxA20 PRO 30 HG3 0.08 0.08 0.10 -0.04 2.03 2.25 2jsxA20 PRO 30 HD2 0.15 0.05 0.18 -0.04 3.68 4.02 2jsxA20 PRO 30 HD3 0.19 0.22 0.29 -0.04 3.65 4.32 2jsxA20 GLY 31 H 0.10 0.24 0.25 -0.55 8.43 8.47 2jsxA20 GLY 31 HA2 0.15 -0.01 0.36 -0.51 4.01 4.00 2jsxA20 GLY 31 HA3 0.14 0.18 0.81 -0.51 4.01 4.64 2jsxA20 CYS 32 H 0.11 0.42 -0.06 -0.55 8.50 8.43 2jsxA20 CYS 32 HA 0.07 0.15 0.97 -0.75 4.58 5.02 2jsxA20 CYS 32 HB2 0.13 -0.07 -0.23 -0.04 2.97 2.76 2jsxA20 CYS 32 HB3 0.24 0.09 0.03 -0.04 2.97 3.29 2jsxA20 GLU 33 H 0.04 0.57 0.22 -0.55 8.60 8.88 2jsxA20 GLU 33 HA 0.03 0.19 0.87 -0.75 4.29 4.63 2jsxA20 GLU 33 HB2 0.03 0.03 -0.17 -0.04 2.09 1.94 2jsxA20 GLU 33 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2jsxA20 GLU 33 HG2 0.01 0.15 -0.24 -0.04 2.34 2.23 2jsxA20 GLU 33 HG3 0.01 0.00 0.10 -0.04 2.34 2.42 2jsxA20 VAL 34 H 0.01 0.20 0.10 -0.55 8.24 8.00 2jsxA20 VAL 34 HA 0.02 0.13 0.86 -0.75 4.13 4.38 2jsxA20 VAL 34 HB 0.01 0.02 0.05 -0.04 2.12 2.15 2jsxA20 VAL 34 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2jsxA20 VAL 34 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 2jsxA20 ALA 35 H 0.01 0.73 0.35 -0.55 8.40 8.94 2jsxA20 ALA 35 HA 0.00 0.20 0.87 -0.75 4.34 4.66 2jsxA20 ALA 35 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.39 2jsxA20 VAL 36 H 0.00 0.15 0.24 -0.55 8.24 8.08 2jsxA20 VAL 36 HA 0.00 0.20 0.83 -0.75 4.13 4.41 2jsxA20 VAL 36 HB 0.00 -0.06 0.11 -0.04 2.12 2.13 2jsxA20 VAL 36 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 2jsxA20 VAL 36 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 2jsxA20 SER 37 H 0.00 0.26 0.16 -0.55 8.46 8.34 2jsxA20 SER 37 HA 0.00 0.24 1.00 -0.75 4.49 4.98 2jsxA20 SER 37 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 2jsxA20 SER 37 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2jsxA20 ASP 38 H 0.00 0.95 0.18 -0.55 8.40 8.99 2jsxA20 ASP 38 HA 0.00 0.19 1.00 -0.75 4.63 5.06 2jsxA20 ASP 38 HB2 0.00 -0.07 0.25 -0.04 2.71 2.85 2jsxA20 ASP 38 HB3 0.00 -0.08 0.11 -0.04 2.70 2.69 2jsxA20 ALA 39 H 0.00 0.25 -0.04 -0.55 8.40 8.07 2jsxA20 ALA 39 HA 0.00 0.07 0.47 -0.75 4.34 4.13 2jsxA20 ALA 39 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2jsxA20 PRO 40 HA -0.00 0.08 0.35 -0.51 4.44 4.36 2jsxA20 PRO 40 HB2 -0.00 0.08 -0.04 -0.04 2.28 2.28 2jsxA20 PRO 40 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA20 PRO 40 HG2 0.00 -0.08 0.01 -0.04 2.03 1.91 2jsxA20 PRO 40 HG3 -0.00 0.10 0.06 -0.04 2.03 2.14 2jsxA20 PRO 40 HD2 0.00 -0.09 0.07 -0.04 3.68 3.62 2jsxA20 PRO 40 HD3 -0.00 0.17 0.11 -0.04 3.65 3.89 2jsxA20 SER 41 H 0.00 0.09 -0.25 -0.55 8.46 7.75 2jsxA20 SER 41 HA -0.00 0.20 0.69 -0.75 4.49 4.62 2jsxA20 SER 41 HB2 0.00 -0.04 0.06 -0.04 3.95 3.92 2jsxA20 SER 41 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2jsxA20 GLY 42 H 0.00 0.21 -0.20 -0.55 8.43 7.90 2jsxA20 GLY 42 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 2jsxA20 GLY 42 HA3 0.00 0.19 0.64 -0.51 4.01 4.33 2jsxA20 GLN 43 H 0.00 0.27 0.05 -0.55 8.47 8.24 2jsxA20 GLN 43 HA 0.01 0.28 0.76 -0.75 4.36 4.66 2jsxA20 GLN 43 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 2jsxA20 GLN 43 HB3 0.00 -0.12 0.07 -0.04 2.02 1.93 2jsxA20 GLN 43 HG2 0.01 0.01 -0.27 -0.04 2.40 2.10 2jsxA20 GLN 43 HG3 0.00 0.04 -0.12 -0.04 2.39 2.27 2jsxA20 GLN 43 HE21 0.00 -0.07 -0.09 -0.04 6.97 6.77 2jsxA20 GLN 43 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 2jsxA20 LEU 44 H 0.01 0.81 0.32 -0.55 8.37 8.97 2jsxA20 LEU 44 HA 0.01 0.18 1.07 -0.75 4.35 4.85 2jsxA20 LEU 44 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 2jsxA20 LEU 44 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 2jsxA20 LEU 44 HG 0.01 -0.03 -0.46 -0.04 1.64 1.12 2jsxA20 LEU 44 HD13 0.01 0.01 -0.17 -0.04 0.93 0.75 2jsxA20 LEU 44 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2jsxA20 ILE 45 H 0.01 0.81 0.31 -0.55 8.25 8.82 2jsxA20 ILE 45 HA 0.01 0.44 1.11 -0.75 4.18 4.98 2jsxA20 ILE 45 HB 0.00 -0.22 0.35 -0.04 1.89 1.98 2jsxA20 ILE 45 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.33 2jsxA20 ILE 45 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.15 2jsxA20 ILE 45 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2jsxA20 ILE 45 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 2jsxA20 VAL 46 H 0.02 0.63 0.41 -0.55 8.24 8.74 2jsxA20 VAL 46 HA 0.02 0.20 1.10 -0.75 4.13 4.70 2jsxA20 VAL 46 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2jsxA20 VAL 46 HG13 0.06 0.01 -0.34 -0.04 0.97 0.66 2jsxA20 VAL 46 HG23 0.04 0.00 -0.28 -0.04 0.95 0.67 2jsxA20 VAL 47 H 0.01 0.90 0.36 -0.55 8.24 8.96 2jsxA20 VAL 47 HA -0.01 0.22 1.15 -0.75 4.13 4.74 2jsxA20 VAL 47 HB -0.03 0.04 0.15 -0.04 2.12 2.23 2jsxA20 VAL 47 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 2jsxA20 VAL 47 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.77 2jsxA20 VAL 48 H -0.01 0.69 0.31 -0.55 8.24 8.69 2jsxA20 VAL 48 HA 0.01 0.39 1.20 -0.75 4.13 4.98 2jsxA20 VAL 48 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2jsxA20 VAL 48 HG13 0.02 0.00 -0.20 -0.04 0.97 0.76 2jsxA20 VAL 48 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 2jsxA20 GLU 49 H -0.02 0.82 0.27 -0.55 8.60 9.13 2jsxA20 GLU 49 HA -0.17 0.26 0.92 -0.75 4.29 4.55 2jsxA20 GLU 49 HB2 -1.13 0.02 -0.13 -0.04 2.09 0.81 2jsxA20 GLU 49 HB3 -0.41 -0.05 -0.20 -0.04 1.99 1.29 2jsxA20 GLU 49 HG2 -0.13 0.13 0.02 -0.04 2.34 2.32 2jsxA20 GLU 49 HG3 -0.23 -0.04 0.03 -0.04 2.34 2.05 2jsxA20 ALA 50 H 0.05 0.59 -0.00 -0.55 8.40 8.49 2jsxA20 ALA 50 HA 0.39 0.16 0.86 -0.75 4.34 5.00 2jsxA20 ALA 50 HB3 0.11 0.00 -0.20 -0.04 1.41 1.28 2jsxA20 GLU 51 H 0.23 0.19 0.10 -0.55 8.60 8.57 2jsxA20 GLU 51 HA 0.19 0.06 0.37 -0.75 4.29 4.15 2jsxA20 GLU 51 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 2jsxA20 GLU 51 HB3 0.03 -0.12 0.20 -0.04 1.99 2.06 2jsxA20 GLU 51 HG2 -0.07 0.03 0.02 -0.04 2.34 2.29 2jsxA20 GLU 51 HG3 -0.02 -0.05 -0.18 -0.04 2.34 2.05 2jsxA20 ASP 52 H 0.07 0.08 0.01 -0.55 8.40 8.00 2jsxA20 ASP 52 HA 0.04 0.23 0.70 -0.75 4.63 4.85 2jsxA20 ASP 52 HB2 0.01 0.12 0.06 -0.04 2.71 2.87 2jsxA20 ASP 52 HB3 0.02 -0.07 0.11 -0.04 2.70 2.72 2jsxA20 SER 53 H 0.03 0.23 0.20 -0.55 8.46 8.37 2jsxA20 SER 53 HA 0.04 0.17 0.37 -0.75 4.49 4.31 2jsxA20 SER 53 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 2jsxA20 SER 53 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 2jsxA20 GLU 54 H 0.02 0.08 -0.20 -0.55 8.60 7.95 2jsxA20 GLU 54 HA 0.01 0.14 0.36 -0.75 4.29 4.04 2jsxA20 GLU 54 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2jsxA20 GLU 54 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 2jsxA20 GLU 54 HG2 0.00 0.01 -0.10 -0.04 2.34 2.21 2jsxA20 GLU 54 HG3 0.00 0.02 0.05 -0.04 2.34 2.36 2jsxA20 THR 55 H 0.02 0.04 -0.33 -0.55 8.28 7.47 2jsxA20 THR 55 HA 0.02 0.08 0.35 -0.75 4.39 4.08 2jsxA20 THR 55 HB 0.06 0.12 0.05 -0.04 4.32 4.51 2jsxA20 THR 55 HG23 0.05 0.03 0.00 -0.04 1.22 1.25 2jsxA20 LEU 56 H 0.03 0.34 -0.40 -0.55 8.37 7.79 2jsxA20 LEU 56 HA 0.03 0.08 0.26 -0.75 4.35 3.97 2jsxA20 LEU 56 HB2 0.04 0.07 0.01 -0.04 1.64 1.72 2jsxA20 LEU 56 HB3 0.02 0.16 0.13 -0.04 1.64 1.91 2jsxA20 LEU 56 HG 0.01 -0.06 -0.24 -0.04 1.64 1.31 2jsxA20 LEU 56 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 2jsxA20 LEU 56 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 2jsxA20 ILE 57 H 0.01 0.34 -0.15 -0.55 8.25 7.90 2jsxA20 ILE 57 HA -0.01 0.02 0.27 -0.75 4.18 3.71 2jsxA20 ILE 57 HB -0.00 0.11 0.18 -0.04 1.89 2.13 2jsxA20 ILE 57 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 2jsxA20 ILE 57 HG13 0.00 0.27 0.14 -0.04 1.21 1.59 2jsxA20 ILE 57 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2jsxA20 ILE 57 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 2jsxA20 GLN 58 H -0.01 0.59 -0.17 -0.55 8.47 8.33 2jsxA20 GLN 58 HA -0.04 0.02 0.39 -0.75 4.36 3.97 2jsxA20 GLN 58 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 2jsxA20 GLN 58 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 2jsxA20 GLN 58 HG2 -0.01 0.11 0.04 -0.04 2.40 2.50 2jsxA20 GLN 58 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.27 2jsxA20 GLN 58 HE21 -0.02 -0.05 -0.14 -0.04 6.97 6.72 2jsxA20 GLN 58 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2jsxA20 THR 59 H -0.03 0.51 -0.24 -0.55 8.28 7.97 2jsxA20 THR 59 HA -0.14 0.03 0.39 -0.75 4.39 3.92 2jsxA20 THR 59 HB -0.00 0.06 0.06 -0.04 4.32 4.39 2jsxA20 THR 59 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 2jsxA20 ILE 60 H -0.04 0.61 -0.15 -0.55 8.25 8.12 2jsxA20 ILE 60 HA -0.05 0.02 0.38 -0.75 4.18 3.78 2jsxA20 ILE 60 HB -0.03 0.11 0.08 -0.04 1.89 2.01 2jsxA20 ILE 60 HG12 -0.01 -0.04 -0.06 -0.04 1.49 1.35 2jsxA20 ILE 60 HG13 -0.01 0.29 -0.02 -0.04 1.21 1.43 2jsxA20 ILE 60 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2jsxA20 ILE 60 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.69 2jsxA20 GLU 61 H -0.07 0.46 -0.29 -0.55 8.60 8.15 2jsxA20 GLU 61 HA -0.06 -0.00 0.37 -0.75 4.29 3.85 2jsxA20 GLU 61 HB2 -0.05 0.02 0.10 -0.04 2.09 2.13 2jsxA20 GLU 61 HB3 -0.08 0.25 0.19 -0.04 1.99 2.31 2jsxA20 GLU 61 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.07 2jsxA20 GLU 61 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.24 2jsxA20 SER 62 H -0.22 0.45 -0.21 -0.55 8.46 7.93 2jsxA20 SER 62 HA -0.26 0.00 0.35 -0.75 4.49 3.82 2jsxA20 SER 62 HB2 -0.74 0.32 0.18 -0.04 3.95 3.66 2jsxA20 SER 62 HB3 -1.81 -0.02 -0.04 -0.04 3.93 2.02 2jsxA20 VAL 63 H -0.27 0.40 -0.30 -0.55 8.24 7.52 2jsxA20 VAL 63 HA 0.08 0.02 0.33 -0.75 4.13 3.79 2jsxA20 VAL 63 HB -0.05 0.27 0.17 -0.04 2.12 2.47 2jsxA20 VAL 63 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.79 2jsxA20 VAL 63 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2jsxA20 ARG 64 H -0.06 0.47 -0.28 -0.55 8.46 8.04 2jsxA20 ARG 64 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 2jsxA20 ARG 64 HB2 -0.03 0.22 0.12 -0.04 1.90 2.17 2jsxA20 ARG 64 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 2jsxA20 ARG 64 HG2 -0.01 -0.10 0.01 -0.04 1.67 1.53 2jsxA20 ARG 64 HG3 -0.03 0.24 0.03 -0.04 1.67 1.86 2jsxA20 ARG 64 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 2jsxA20 ARG 64 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2jsxA20 ASN 65 H -0.04 0.31 -0.53 -0.55 8.53 7.72 2jsxA20 ASN 65 HA 0.00 0.01 0.34 -0.75 4.76 4.36 2jsxA20 ASN 65 HB2 -0.03 0.18 0.13 -0.04 2.88 3.11 2jsxA20 ASN 65 HB3 0.01 -0.11 0.08 -0.04 2.79 2.74 2jsxA20 ASN 65 HD21 -0.06 -0.04 -0.09 -0.04 7.03 6.80 2jsxA20 ASN 65 HD22 -0.04 -0.09 -0.13 -0.04 7.74 7.44 2jsxA20 VAL 66 H 0.05 0.32 -0.58 -0.55 8.24 7.48 2jsxA20 VAL 66 HA 0.08 -0.01 0.64 -0.75 4.13 4.08 2jsxA20 VAL 66 HB 0.08 0.04 0.02 -0.04 2.12 2.22 2jsxA20 VAL 66 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 2jsxA20 VAL 66 HG23 0.24 0.03 -0.06 -0.04 0.95 1.12 2jsxA20 GLU 67 H 0.04 0.15 0.19 -0.55 8.60 8.43 2jsxA20 GLU 67 HA 0.02 0.08 0.65 -0.75 4.29 4.28 2jsxA20 GLU 67 HB2 0.02 -0.03 0.20 -0.04 2.09 2.24 2jsxA20 GLU 67 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 2jsxA20 GLU 67 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2jsxA20 GLU 67 HG3 0.02 0.07 0.12 -0.04 2.34 2.52 2jsxA20 GLY 68 H 0.01 0.29 0.31 -0.55 8.43 8.50 2jsxA20 GLY 68 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2jsxA20 GLY 68 HA3 0.01 0.17 0.84 -0.51 4.01 4.53 2jsxA20 VAL 69 H 0.02 0.35 0.15 -0.55 8.24 8.21 2jsxA20 VAL 69 HA 0.01 0.04 0.82 -0.75 4.13 4.25 2jsxA20 VAL 69 HB 0.02 0.19 0.10 -0.04 2.12 2.38 2jsxA20 VAL 69 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 2jsxA20 VAL 69 HG23 0.03 0.04 -0.09 -0.04 0.95 0.90 2jsxA20 LEU 70 H 0.01 0.72 0.47 -0.55 8.37 9.02 2jsxA20 LEU 70 HA 0.00 0.13 0.78 -0.75 4.35 4.50 2jsxA20 LEU 70 HB2 0.00 0.08 0.03 -0.04 1.64 1.71 2jsxA20 LEU 70 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 2jsxA20 LEU 70 HG 0.00 -0.02 -0.15 -0.04 1.64 1.43 2jsxA20 LEU 70 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 2jsxA20 LEU 70 HD23 0.00 0.00 -0.13 -0.04 0.89 0.72 2jsxA20 ALA 71 H 0.00 0.43 0.29 -0.55 8.40 8.58 2jsxA20 ALA 71 HA -0.00 0.12 0.64 -0.75 4.34 4.34 2jsxA20 ALA 71 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 2jsxA20 VAL 72 H -0.00 0.22 0.09 -0.55 8.24 7.99 2jsxA20 VAL 72 HA 0.00 0.23 1.09 -0.75 4.13 4.70 2jsxA20 VAL 72 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 2jsxA20 VAL 72 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 2jsxA20 VAL 72 HG23 0.00 0.00 -0.17 -0.04 0.95 0.75 2jsxA20 SER 73 H 0.00 0.83 0.28 -0.55 8.46 9.03 2jsxA20 SER 73 HA -0.01 0.17 0.87 -0.75 4.49 4.76 2jsxA20 SER 73 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 2jsxA20 SER 73 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2jsxA20 LEU 74 H -0.02 0.19 0.12 -0.55 8.37 8.11 2jsxA20 LEU 74 HA 0.02 0.18 0.84 -0.75 4.35 4.64 2jsxA20 LEU 74 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 2jsxA20 LEU 74 HB3 0.04 0.03 -0.36 -0.04 1.64 1.31 2jsxA20 LEU 74 HG 0.00 0.01 -0.15 -0.04 1.64 1.46 2jsxA20 LEU 74 HD13 0.02 -0.04 0.02 -0.04 0.93 0.90 2jsxA20 LEU 74 HD23 0.02 0.05 -0.02 -0.04 0.89 0.91 2jsxA20 VAL 75 H 0.04 0.70 0.32 -0.55 8.24 8.76 2jsxA20 VAL 75 HA 0.05 0.06 0.52 -0.75 4.13 4.00 2jsxA20 VAL 75 HB 0.06 0.03 0.18 -0.04 2.12 2.35 2jsxA20 VAL 75 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 2jsxA20 VAL 75 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 2jsxA20 TYR 76 H 0.14 0.24 0.09 -0.55 8.29 8.21 2jsxA20 TYR 76 HA 0.11 0.19 0.78 -0.75 4.56 4.88 2jsxA20 TYR 76 HB2 0.02 0.01 -0.03 -0.04 3.06 3.01 2jsxA20 TYR 76 HB3 0.00 -0.10 0.16 -0.04 2.98 3.00 2jsxA20 TYR 76 HD2 0.00 0.03 0.01 -0.04 7.15 7.16 2jsxA20 TYR 76 HE2 -0.03 -0.05 -0.00 -0.04 6.85 6.72 2jsxA20 HIS 77 H -0.13 0.19 0.06 -0.55 8.41 7.98 2jsxA20 HIS 77 HA -0.14 0.15 0.87 -0.75 4.63 4.75 2jsxA20 HIS 77 HB2 -0.12 -0.04 0.13 -0.04 3.26 3.19 2jsxA20 HIS 77 HB3 -0.10 0.00 -0.01 -0.04 3.20 3.05 2jsxA20 HIS 77 HD2 -0.20 -0.04 0.06 -0.04 6.97 6.74 2jsxA20 HIS 77 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.62 2jsxA20 GLN 78 H -0.05 0.07 0.12 -0.55 8.47 8.06 2jsxA20 GLN 78 HA -0.14 0.09 0.48 -0.75 4.36 4.03 2jsxA20 GLN 78 HB2 -0.05 0.05 -0.04 -0.04 2.15 2.06 2jsxA20 GLN 78 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2jsxA20 GLN 78 HG2 -0.00 -0.03 0.09 -0.04 2.40 2.42 2jsxA20 GLN 78 HG3 -0.02 -0.02 -0.13 -0.04 2.39 2.18 2jsxA20 GLN 78 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2jsxA20 GLN 78 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 2jsxA20 GLN 79 H -0.11 0.10 0.12 -0.55 8.47 8.02 2jsxA20 GLN 79 HA -0.27 0.12 0.65 -0.75 4.36 4.11 2jsxA20 GLN 79 HB2 -0.05 -0.06 0.21 -0.04 2.15 2.21 2jsxA20 GLN 79 HB3 -0.07 0.09 0.08 -0.04 2.02 2.08 2jsxA20 GLN 79 HG2 -0.09 0.06 0.03 -0.04 2.40 2.36 2jsxA20 GLN 79 HG3 -0.07 -0.04 0.09 -0.04 2.39 2.33 2jsxA20 GLN 79 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 2jsxA20 GLN 79 HE22 0.09 0.02 0.04 -0.04 7.69 7.80 2jsxA20 GLU 80 H -0.14 0.23 0.20 -0.55 8.60 8.35 2jsxA20 GLU 80 HA -0.02 0.11 0.65 -0.75 4.29 4.28 2jsxA20 GLU 80 HB2 0.04 0.06 0.00 -0.04 2.09 2.16 2jsxA20 GLU 80 HB3 0.02 -0.14 0.10 -0.04 1.99 1.93 2jsxA20 GLU 80 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 2jsxA20 GLU 80 HG3 -0.01 0.32 -0.15 -0.04 2.34 2.46 2jsxA20 GLU 81 H 0.00 0.05 0.14 -0.55 8.60 8.25 2jsxA20 GLU 81 HA -0.00 0.15 0.55 -0.75 4.29 4.23 2jsxA20 GLU 81 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2jsxA20 GLU 81 HB3 0.00 -0.08 0.17 -0.04 1.99 2.05 2jsxA20 GLU 81 HG2 0.00 0.24 -0.10 -0.04 2.34 2.44 2jsxA20 GLU 81 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2jsxA20 GLN 82 H 0.01 -0.11 0.05 -0.55 8.47 7.87 2jsxA20 GLN 82 HA 0.02 -0.05 0.29 -0.75 4.36 3.86 2jsxA20 GLN 82 HB2 0.02 0.34 -0.10 -0.04 2.15 2.37 2jsxA20 GLN 82 HB3 0.03 -0.07 0.16 -0.04 2.02 2.10 2jsxA20 GLN 82 HG2 0.05 -0.04 -0.01 -0.04 2.40 2.36 2jsxA20 GLN 82 HG3 0.05 -0.16 -0.34 -0.04 2.39 1.89 2jsxA20 GLN 82 HE21 0.03 0.16 -0.15 -0.04 6.97 6.97 2jsxA20 GLN 82 HE22 0.07 -0.02 -0.05 -0.04 7.69 7.64 2jsxA20 GLY 83 H 0.02 0.10 0.11 -0.55 8.43 8.12 2jsxA20 GLY 83 HA2 0.01 0.18 0.79 -0.51 4.01 4.48 2jsxA20 GLY 83 HA3 0.01 -0.07 0.39 -0.51 4.01 3.83 2jsxA20 GLU 84 H 0.01 0.05 0.16 -0.55 8.60 8.27 2jsxA20 GLU 84 HA 0.01 0.22 0.53 -0.75 4.29 4.30 2jsxA20 GLU 84 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 2jsxA20 GLU 84 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2jsxA20 GLU 84 HG2 0.01 -0.06 0.14 -0.04 2.34 2.39 2jsxA20 GLU 84 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 2jsxA20 GLU 85 H 0.01 -0.07 -0.01 -0.55 8.60 7.99 2jsxA20 GLU 85 HA 0.01 0.11 0.51 -0.75 4.29 4.16 2jsxA20 GLU 85 HB2 0.02 -0.04 0.06 -0.04 2.09 2.08 2jsxA20 GLU 85 HB3 0.01 0.02 -0.08 -0.04 1.99 1.89 2jsxA20 GLU 85 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2jsxA20 GLU 85 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2jsxA20 THR 86 H 0.01 0.15 0.05 -0.55 8.28 7.93 2jsxA20 THR 86 HA 0.02 0.21 0.87 -0.75 4.39 4.74 2jsxA20 THR 86 HB 0.02 0.06 0.02 -0.04 4.32 4.38 2jsxA20 THR 86 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 2jsxA20 PRO 87 HA -0.02 0.03 0.37 -0.51 4.44 4.31 2jsxA20 PRO 87 HB2 0.06 0.02 -0.43 -0.04 2.28 1.88 2jsxA20 PRO 87 HB3 0.05 -0.07 -0.08 -0.04 2.02 1.88 2jsxA20 PRO 87 HG2 0.04 0.13 -0.20 -0.04 2.03 1.97 2jsxA20 PRO 87 HG3 0.10 0.02 -0.08 -0.04 2.03 2.03 2jsxA20 PRO 87 HD2 0.03 0.14 0.11 -0.04 3.68 3.92 2jsxA20 PRO 87 HD3 0.04 0.11 -0.11 -0.04 3.65 3.65 2jsxA20 ARG 88 H -0.05 0.11 0.11 -0.55 8.46 8.07 2jsxA20 ARG 88 HA -0.00 0.21 0.77 -0.75 4.34 4.56 2jsxA20 ARG 88 HB2 -0.21 -0.16 0.22 -0.04 1.90 1.70 2jsxA20 ARG 88 HB3 -0.07 0.03 0.06 -0.04 1.80 1.78 2jsxA20 ARG 88 HG2 -0.05 0.07 0.02 -0.04 1.67 1.67 2jsxA20 ARG 88 HG3 -0.09 -0.02 0.06 -0.04 1.67 1.58 2jsxA20 ARG 88 HD2 -0.13 0.03 0.04 -0.04 3.22 3.12 2jsxA20 ARG 88 HD3 -0.27 -0.07 0.08 -0.04 3.22 2.92 2jsxA20 SER 89 H -0.08 0.03 0.17 -0.55 8.46 8.04 2jsxA20 SER 89 HA 0.05 0.24 0.80 -0.75 4.49 4.83 2jsxA20 SER 89 HB2 0.06 0.18 0.20 -0.04 3.95 4.35 2jsxA20 SER 89 HB3 0.10 0.03 0.10 -0.04 3.93 4.12 2jsxA20 HIS 90 H 0.02 0.26 0.25 -0.55 8.41 8.40 2jsxA20 HIS 90 HA 0.01 0.02 0.25 -0.75 4.63 4.16 2jsxA20 HIS 90 HB2 0.03 0.25 0.05 -0.04 3.26 3.54 2jsxA20 HIS 90 HB3 0.05 0.13 -0.06 -0.04 3.20 3.28 2jsxA20 HIS 90 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 2jsxA20 HIS 90 HE1 0.01 0.01 0.04 -0.04 7.75 7.77 2jsxA20 HIS 91 H -0.68 0.17 0.10 -0.55 8.41 7.45 2jsxA20 HIS 91 HA -0.11 0.01 0.70 -0.75 4.63 4.48 2jsxA20 HIS 91 HB2 -0.26 0.00 0.14 -0.04 3.26 3.10 2jsxA20 HIS 91 HB3 -0.11 0.03 0.20 -0.04 3.20 3.28 2jsxA20 HIS 91 HD2 0.01 0.00 -0.08 -0.04 6.97 6.86 2jsxA20 HIS 91 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2jsxA20 HIS 92 H -0.24 0.13 0.26 -0.55 8.41 8.02 2jsxA20 HIS 92 HA -0.23 0.02 0.33 -0.75 4.63 4.00 2jsxA20 HIS 92 HB2 -0.05 0.35 0.07 -0.04 3.26 3.59 2jsxA20 HIS 92 HB3 -0.03 -0.41 0.10 -0.04 3.20 2.83 2jsxA20 HIS 92 HD2 -1.00 -0.08 -0.26 -0.04 6.97 5.58 2jsxA20 HIS 92 HE1 -0.05 0.02 -0.00 -0.04 7.75 7.68 2jsxA20 HIS 93 H 0.17 -0.14 0.14 -0.55 8.41 8.03 2jsxA20 HIS 93 HA 0.10 0.23 0.88 -0.75 4.63 5.08 2jsxA20 HIS 93 HB2 0.19 -0.23 0.18 -0.04 3.26 3.36 2jsxA20 HIS 93 HB3 0.11 0.14 0.03 -0.04 3.20 3.45 2jsxA20 HIS 93 HD2 0.09 -0.12 0.08 -0.04 6.97 6.98 2jsxA20 HIS 93 HE1 0.02 0.07 -0.03 -0.04 7.75 7.76 2jsxA20 HIS 94 H 0.28 -0.20 0.24 -0.55 8.41 8.18 2jsxA20 HIS 94 HA -0.05 0.17 0.29 -0.75 4.63 4.30 2jsxA20 HIS 94 HB2 -0.04 0.16 -0.07 -0.04 3.26 3.27 2jsxA20 HIS 94 HB3 -0.24 -0.03 -0.07 -0.04 3.20 2.82 2jsxA20 HIS 94 HD2 -0.33 -0.02 0.00 -0.04 6.97 6.58 2jsxA20 HIS 94 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 2jsxA20 HIS 95 H 0.20 -0.25 0.14 -0.55 8.41 7.96 2jsxA20 HIS 95 HA 0.04 0.25 0.49 -0.75 4.63 4.66 2jsxA20 HIS 95 HB2 0.15 -0.04 0.04 -0.04 3.26 3.37 2jsxA20 HIS 95 HB3 0.08 0.09 0.06 -0.04 3.20 3.38 2jsxA20 HIS 95 HD2 0.08 -0.05 -0.12 -0.04 6.97 6.83 2jsxA20 HIS 95 HE1 0.09 0.01 -0.03 -0.04 7.75 7.79