============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 -3.488 -4.057 -0.596 -99.200 -91.000 PHE 5 1.000 -1.467 4.383 6.082 -99.200 -91.000 TYR 21 0.840 -0.033 13.017 4.277 -99.200 -91.000 PHE 23 1.000 7.647 8.728 -3.088 -99.200 -91.000 TYR 24 0.840 5.891 15.631 5.300 -99.200 -91.000 TYR 27 0.840 11.962 7.276 10.592 -99.200 -91.000 PHE 45 1.000 10.304 6.465 15.255 -99.200 -91.000 HIS 47 0.900 1.828 3.176 9.024 -99.200 -91.000 TYR 51 0.840 2.104 -1.247 8.531 -99.200 -91.000 TRP 61 1.040 2.846 -5.835 0.443 -99.200 -91.000 TRP6 61 1.020 2.511 -4.005 -0.989 -99.200 -91.000 TYR 64 0.840 -6.931 -2.609 7.145 -99.200 -91.000 TYR 66 0.840 -11.561 0.806 5.900 -99.200 -91.000 TRP 68 1.040 -14.904 5.447 6.542 -99.200 -91.000 TRP6 68 1.020 -13.555 7.154 7.451 -99.200 -91.000 PHE 96 1.000 0.167 10.421 7.881 -99.200 -91.000 TYR 103 0.840 1.779 18.175 4.203 -99.200 -91.000 TYR 107 0.840 10.636 19.126 6.730 -99.200 -91.000 TYR 110 0.840 14.322 15.966 4.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jiaA1 HIS 1 HA -0.07 0.13 -0.02 -0.75 4.63 3.92 1jiaA1 HIS 1 HB2 -0.08 0.06 -0.32 -0.04 3.26 2.88 1jiaA1 HIS 1 HB3 -0.09 -0.23 -0.03 -0.04 3.20 2.81 1jiaA1 HIS 1 HD2 0.12 0.19 -0.15 -0.04 6.97 7.08 1jiaA1 HIS 1 HE1 0.28 0.01 0.02 -0.04 7.75 8.01 1jiaA1 LEU 2 H -0.39 0.61 0.23 -0.55 8.37 8.27 1jiaA1 LEU 2 HA 0.12 0.04 0.49 -0.75 4.35 4.25 1jiaA1 LEU 2 HB2 -0.52 0.14 0.24 -0.04 1.64 1.46 1jiaA1 LEU 2 HB3 -0.10 -0.05 0.19 -0.04 1.64 1.64 1jiaA1 LEU 2 HG -0.14 0.02 0.03 -0.04 1.64 1.51 1jiaA1 LEU 2 HD13 0.22 -0.01 -0.11 -0.04 0.93 0.98 1jiaA1 LEU 2 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 1jiaA1 LEU 3 H 0.54 0.16 -0.21 -0.55 8.37 8.31 1jiaA1 LEU 3 HA 0.14 0.06 0.44 -0.75 4.35 4.23 1jiaA1 LEU 3 HB2 0.05 0.04 -0.05 -0.04 1.64 1.64 1jiaA1 LEU 3 HB3 0.09 0.01 0.06 -0.04 1.64 1.75 1jiaA1 LEU 3 HG 0.29 -0.01 0.02 -0.04 1.64 1.90 1jiaA1 LEU 3 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1jiaA1 LEU 3 HD23 0.17 0.00 -0.04 -0.04 0.89 0.98 1jiaA1 GLN 4 H 0.12 0.47 -0.21 -0.55 8.47 8.30 1jiaA1 GLN 4 HA 0.15 0.03 0.59 -0.75 4.36 4.38 1jiaA1 GLN 4 HB2 -0.17 0.32 0.15 -0.04 2.15 2.41 1jiaA1 GLN 4 HB3 -0.05 -0.07 0.02 -0.04 2.02 1.88 1jiaA1 GLN 4 HG2 0.11 -0.04 0.03 -0.04 2.40 2.46 1jiaA1 GLN 4 HG3 -0.06 -0.09 0.03 -0.04 2.39 2.23 1jiaA1 GLN 4 HE21 -0.21 0.25 0.20 -0.04 6.97 7.18 1jiaA1 GLN 4 HE22 0.06 -0.05 0.07 -0.04 7.69 7.73 1jiaA1 PHE 5 H 0.25 0.50 -0.06 -0.55 8.34 8.48 1jiaA1 PHE 5 HA 0.01 0.01 0.28 -0.75 4.62 4.16 1jiaA1 PHE 5 HB2 0.10 0.07 0.04 -0.04 3.15 3.32 1jiaA1 PHE 5 HB3 0.03 0.14 0.15 -0.04 3.06 3.34 1jiaA1 PHE 5 HD2 -0.04 -0.03 -0.00 -0.04 7.28 7.17 1jiaA1 PHE 5 HE2 -0.28 0.06 -0.03 -0.04 7.38 7.09 1jiaA1 PHE 5 HZ -0.62 0.01 -0.10 -0.04 7.32 6.58 1jiaA1 ARG 6 H 0.10 0.59 -0.08 -0.55 8.46 8.52 1jiaA1 ARG 6 HA -0.18 -0.01 0.42 -0.75 4.34 3.81 1jiaA1 ARG 6 HB2 0.06 0.04 0.16 -0.04 1.90 2.12 1jiaA1 ARG 6 HB3 0.02 -0.06 0.03 -0.04 1.80 1.74 1jiaA1 ARG 6 HG2 -0.08 -0.05 -0.00 -0.04 1.67 1.49 1jiaA1 ARG 6 HG3 0.01 0.20 0.05 -0.04 1.67 1.89 1jiaA1 ARG 6 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 1jiaA1 ARG 6 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.11 1jiaA1 LYS 7 H 0.10 0.42 -0.38 -0.55 8.42 8.00 1jiaA1 LYS 7 HA 0.11 -0.03 0.34 -0.75 4.32 3.99 1jiaA1 LYS 7 HB2 0.20 0.14 0.27 -0.04 1.87 2.43 1jiaA1 LYS 7 HB3 0.32 -0.02 0.00 -0.04 1.79 2.05 1jiaA1 LYS 7 HG2 0.25 -0.03 0.02 -0.04 1.46 1.65 1jiaA1 LYS 7 HG3 0.15 -0.05 0.06 -0.04 1.46 1.59 1jiaA1 LYS 7 HD2 0.10 -0.06 0.01 -0.04 1.69 1.70 1jiaA1 LYS 7 HD3 0.11 0.16 0.09 -0.04 1.68 2.00 1jiaA1 LYS 7 HE2 0.13 -0.03 -0.00 -0.04 2.99 3.04 1jiaA1 LYS 7 HE3 0.09 -0.05 -0.04 -0.04 2.99 2.95 1jiaA1 MET 8 H 0.09 0.58 -0.12 -0.55 8.47 8.47 1jiaA1 MET 8 HA 0.36 -0.04 0.19 -0.75 4.52 4.28 1jiaA1 MET 8 HB2 0.08 0.15 0.03 -0.04 2.15 2.37 1jiaA1 MET 8 HB3 0.01 -0.07 -0.01 -0.04 2.03 1.93 1jiaA1 MET 8 HG2 -0.35 -0.09 -0.06 -0.04 2.63 2.09 1jiaA1 MET 8 HG3 -0.15 0.28 -0.02 -0.04 2.56 2.62 1jiaA1 MET 8 HE3 -0.56 -0.01 -0.12 -0.04 2.10 1.36 1jiaA1 ILE 9 H -0.07 0.47 -0.20 -0.55 8.25 7.90 1jiaA1 ILE 9 HA -0.02 0.02 0.45 -0.75 4.18 3.87 1jiaA1 ILE 9 HB -0.19 0.04 0.15 -0.04 1.89 1.85 1jiaA1 ILE 9 HG12 -0.17 -0.03 -0.04 -0.04 1.49 1.20 1jiaA1 ILE 9 HG13 -0.57 0.16 -0.01 -0.04 1.21 0.75 1jiaA1 ILE 9 HG23 -0.29 -0.00 -0.13 -0.04 0.93 0.47 1jiaA1 ILE 9 HD13 -0.84 -0.02 -0.11 -0.04 0.88 -0.14 1jiaA1 LYS 10 H 0.02 0.55 0.00 -0.55 8.42 8.43 1jiaA1 LYS 10 HA 0.02 0.19 0.34 -0.75 4.32 4.12 1jiaA1 LYS 10 HB2 0.03 -0.08 0.15 -0.04 1.87 1.92 1jiaA1 LYS 10 HB3 0.05 0.18 0.23 -0.04 1.79 2.21 1jiaA1 LYS 10 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.34 1jiaA1 LYS 10 HG3 0.02 0.01 -0.15 -0.04 1.46 1.30 1jiaA1 LYS 10 HD2 0.00 -0.03 -0.12 -0.04 1.69 1.50 1jiaA1 LYS 10 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.48 1jiaA1 LYS 10 HE2 0.02 0.00 -0.35 -0.04 2.99 2.62 1jiaA1 LYS 10 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.80 1jiaA1 LYS 11 H 0.11 0.55 -0.11 -0.55 8.42 8.42 1jiaA1 LYS 11 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1jiaA1 LYS 11 HB2 0.24 0.12 0.06 -0.04 1.87 2.25 1jiaA1 LYS 11 HB3 0.25 0.03 -0.05 -0.04 1.79 1.97 1jiaA1 LYS 11 HG2 -0.89 -0.06 -0.06 -0.04 1.46 0.41 1jiaA1 LYS 11 HG3 -0.38 0.01 0.00 -0.04 1.46 1.06 1jiaA1 LYS 11 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.56 1jiaA1 LYS 11 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.48 1jiaA1 LYS 11 HE2 -0.33 0.00 -0.02 -0.04 2.99 2.60 1jiaA1 LYS 11 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.79 1jiaA1 MET 12 H 0.17 0.58 -0.06 -0.55 8.47 8.61 1jiaA1 MET 12 HA 0.13 0.02 0.50 -0.75 4.52 4.41 1jiaA1 MET 12 HB2 0.09 0.08 0.16 -0.04 2.15 2.44 1jiaA1 MET 12 HB3 0.09 -0.03 0.00 -0.04 2.03 2.05 1jiaA1 MET 12 HG2 0.24 0.13 0.06 -0.04 2.63 3.01 1jiaA1 MET 12 HG3 0.10 -0.11 -0.21 -0.04 2.56 2.30 1jiaA1 MET 12 HE3 0.10 -0.02 0.01 -0.04 2.10 2.15 1jiaA1 THR 13 H 0.04 0.62 -0.02 -0.55 8.28 8.37 1jiaA1 THR 13 HA 0.03 0.23 1.07 -0.75 4.39 4.97 1jiaA1 THR 13 HB 0.05 -0.04 0.05 -0.04 4.32 4.34 1jiaA1 THR 13 HG23 0.01 0.00 -0.16 -0.04 1.22 1.04 1jiaA1 GLY 14 H 0.01 0.63 -0.01 -0.55 8.43 8.52 1jiaA1 GLY 14 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 1jiaA1 GLY 14 HA3 -0.01 0.05 0.52 -0.51 4.01 4.05 1jiaA1 LYS 16 H 0.02 0.03 -0.72 -0.55 8.42 7.20 1jiaA1 LYS 16 HA -0.03 0.09 0.55 -0.75 4.32 4.18 1jiaA1 LYS 16 HB2 0.12 -0.02 -0.12 -0.04 1.87 1.82 1jiaA1 LYS 16 HB3 -0.08 -0.03 -0.12 -0.04 1.79 1.51 1jiaA1 LYS 16 HG2 -0.15 -0.00 -0.08 -0.04 1.46 1.19 1jiaA1 LYS 16 HG3 -0.09 0.17 -0.10 -0.04 1.46 1.40 1jiaA1 LYS 16 HD2 -0.40 0.01 -0.08 -0.04 1.69 1.18 1jiaA1 LYS 16 HD3 -0.54 -0.05 -0.07 -0.04 1.68 0.98 1jiaA1 LYS 16 HE2 -0.41 -0.04 -0.02 -0.04 2.99 2.47 1jiaA1 LYS 16 HE3 -0.30 0.08 -0.00 -0.04 2.99 2.72 1jiaA1 GLU 17 H -0.01 0.13 0.12 -0.55 8.60 8.30 1jiaA1 GLU 17 HA 0.02 0.16 0.60 -0.75 4.29 4.32 1jiaA1 GLU 17 HB2 0.01 0.09 0.11 -0.04 2.09 2.27 1jiaA1 GLU 17 HB3 0.01 -0.02 0.18 -0.04 1.99 2.11 1jiaA1 GLU 17 HG2 0.04 -0.02 -0.11 -0.04 2.34 2.21 1jiaA1 GLU 17 HG3 0.03 0.08 0.01 -0.04 2.34 2.41 1jiaA1 PRO 18 HA 0.19 0.10 -0.08 -0.51 4.44 4.13 1jiaA1 PRO 18 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.24 1jiaA1 PRO 18 HB3 -0.10 0.06 0.05 -0.04 2.02 1.99 1jiaA1 PRO 18 HG2 -0.02 0.13 0.16 -0.04 2.03 2.26 1jiaA1 PRO 18 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1jiaA1 PRO 18 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 1jiaA1 PRO 18 HD3 0.03 0.16 0.29 -0.04 3.65 4.09 1jiaA1 VAL 19 H 0.05 0.10 -0.23 -0.55 8.24 7.62 1jiaA1 VAL 19 HA 0.06 0.11 0.32 -0.75 4.13 3.87 1jiaA1 VAL 19 HB 0.08 -0.03 0.11 -0.04 2.12 2.24 1jiaA1 VAL 19 HG13 0.16 0.02 -0.09 -0.04 0.97 1.02 1jiaA1 VAL 19 HG23 0.06 0.01 -0.01 -0.04 0.95 0.98 1jiaA1 VAL 20 H 0.07 0.12 0.01 -0.55 8.24 7.89 1jiaA1 VAL 20 HA 0.17 0.12 0.32 -0.75 4.13 3.99 1jiaA1 VAL 20 HB 0.06 -0.06 0.11 -0.04 2.12 2.19 1jiaA1 VAL 20 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1jiaA1 VAL 20 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 1jiaA1 SER 21 H 0.01 0.23 -0.30 -0.55 8.46 7.86 1jiaA1 SER 21 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1jiaA1 SER 21 HB2 -0.30 0.04 -0.24 -0.04 3.95 3.40 1jiaA1 SER 21 HB3 -0.48 -0.01 -0.06 -0.04 3.93 3.34 1jiaA1 TYR 22 H 0.06 0.35 -0.22 -0.55 8.29 7.93 1jiaA1 TYR 22 HA -0.04 0.17 1.06 -0.75 4.56 4.99 1jiaA1 TYR 22 HB2 -0.22 0.15 0.05 -0.04 3.06 2.99 1jiaA1 TYR 22 HB3 -0.34 -0.02 -0.01 -0.04 2.98 2.58 1jiaA1 TYR 22 HD2 -0.50 -0.05 -0.13 -0.04 7.15 6.42 1jiaA1 TYR 22 HE2 -0.37 -0.04 -0.13 -0.04 6.85 6.26 1jiaA1 ALA 23 H 0.07 0.42 0.21 -0.55 8.40 8.56 1jiaA1 ALA 23 HA -0.09 0.13 0.16 -0.75 4.34 3.78 1jiaA1 ALA 23 HB3 -0.26 -0.01 0.11 -0.04 1.41 1.20 1jiaA1 PHE 24 H 0.22 0.15 -0.43 -0.55 8.34 7.72 1jiaA1 PHE 24 HA 0.10 0.17 0.78 -0.75 4.62 4.92 1jiaA1 PHE 24 HB2 0.06 0.22 0.12 -0.04 3.15 3.50 1jiaA1 PHE 24 HB3 0.06 -0.07 0.13 -0.04 3.06 3.15 1jiaA1 PHE 24 HD2 0.06 0.06 -0.05 -0.04 7.28 7.31 1jiaA1 PHE 24 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.28 1jiaA1 PHE 24 HZ 0.06 -0.05 -0.05 -0.04 7.32 7.24 1jiaA1 TYR 25 H 0.25 0.32 -0.27 -0.55 8.29 8.04 1jiaA1 TYR 25 HA 0.08 0.24 0.36 -0.75 4.56 4.49 1jiaA1 TYR 25 HB2 -0.02 0.13 0.04 -0.04 3.06 3.17 1jiaA1 TYR 25 HB3 0.06 -0.04 0.09 -0.04 2.98 3.05 1jiaA1 TYR 25 HD2 -0.14 0.03 -0.21 -0.04 7.15 6.79 1jiaA1 TYR 25 HE2 -0.63 -0.10 -0.12 -0.04 6.85 5.96 1jiaA1 GLY 26 H -0.28 0.55 0.34 -0.55 8.43 8.50 1jiaA1 GLY 26 HA2 -0.52 0.02 0.40 -0.51 4.01 3.39 1jiaA1 GLY 26 HA3 -0.11 -0.18 0.28 -0.51 4.01 3.50 1jiaA1 CYS 27 H -0.05 -0.07 0.21 -0.55 8.50 8.04 1jiaA1 CYS 27 HA 0.00 0.24 0.76 -0.75 4.58 4.83 1jiaA1 CYS 27 HB2 -0.03 -0.12 0.02 -0.04 2.97 2.80 1jiaA1 CYS 27 HB3 -0.31 0.28 0.14 -0.04 2.97 3.04 1jiaA1 TYR 28 H 0.19 -0.05 0.02 -0.55 8.29 7.89 1jiaA1 TYR 28 HA 0.11 0.34 1.00 -0.75 4.56 5.26 1jiaA1 TYR 28 HB2 0.16 -0.09 -0.01 -0.04 3.06 3.07 1jiaA1 TYR 28 HB3 0.16 0.08 -0.24 -0.04 2.98 2.93 1jiaA1 TYR 28 HD2 0.10 -0.03 -0.12 -0.04 7.15 7.05 1jiaA1 TYR 28 HE2 0.08 0.02 -0.48 -0.04 6.85 6.43 1jiaA1 CYS 29 H 0.20 0.33 -0.02 -0.55 8.50 8.46 1jiaA1 CYS 29 HA 0.21 0.05 0.16 -0.75 4.58 4.25 1jiaA1 CYS 29 HB2 0.22 0.01 0.10 -0.04 2.97 3.26 1jiaA1 CYS 29 HB3 0.18 0.21 0.16 -0.04 2.97 3.48 1jiaA1 GLY 30 H 0.09 -0.02 -0.55 -0.55 8.43 7.40 1jiaA1 GLY 30 HA2 -0.10 0.27 0.34 -0.51 4.01 4.01 1jiaA1 GLY 30 HA3 0.00 -0.07 0.20 -0.51 4.01 3.63 1jiaA1 SER 31 H 0.01 0.02 0.10 -0.55 8.46 8.05 1jiaA1 SER 31 HA 0.06 0.03 0.40 -0.75 4.49 4.22 1jiaA1 SER 31 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 1jiaA1 SER 31 HB3 0.08 -0.03 0.07 -0.04 3.93 4.01 1jiaA1 GLY 32 H 0.06 0.04 0.19 -0.55 8.43 8.18 1jiaA1 GLY 32 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 1jiaA1 GLY 32 HA3 0.04 0.03 0.62 -0.51 4.01 4.19 1jiaA1 GLY 33 H -0.01 0.03 0.08 -0.55 8.43 7.98 1jiaA1 GLY 33 HA2 -0.35 0.38 0.51 -0.51 4.01 4.04 1jiaA1 GLY 33 HA3 -0.20 0.10 0.60 -0.51 4.01 3.99 1jiaA1 ARG 34 H -0.49 0.42 0.23 -0.55 8.46 8.08 1jiaA1 ARG 34 HA 0.07 0.08 0.48 -0.75 4.34 4.21 1jiaA1 GLY 35 H 0.09 0.13 -0.05 -0.55 8.43 8.06 1jiaA1 GLY 35 HA2 0.05 0.11 -0.19 -0.51 4.01 3.48 1jiaA1 GLY 35 HA3 0.03 -0.00 0.44 -0.51 4.01 3.97 1jiaA1 LYS 36 H 0.04 0.07 0.18 -0.55 8.42 8.15 1jiaA1 LYS 36 HA -0.06 0.12 0.73 -0.75 4.32 4.36 1jiaA1 LYS 36 HB2 -0.02 0.02 0.03 -0.04 1.87 1.85 1jiaA1 LYS 36 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.82 1jiaA1 LYS 36 HG2 -0.05 0.19 -0.19 -0.04 1.46 1.37 1jiaA1 LYS 36 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.35 1jiaA1 LYS 36 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1jiaA1 LYS 36 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1jiaA1 LYS 36 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1jiaA1 LYS 36 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1jiaA1 PRO 37 HA 0.14 -0.08 0.48 -0.51 4.44 4.47 1jiaA1 PRO 37 HB2 -0.11 0.03 0.00 -0.04 2.28 2.16 1jiaA1 PRO 37 HB3 -0.02 -0.05 -0.18 -0.04 2.02 1.73 1jiaA1 PRO 37 HG2 -0.60 0.06 0.04 -0.04 2.03 1.49 1jiaA1 PRO 37 HG3 -0.62 0.09 -0.01 -0.04 2.03 1.45 1jiaA1 PRO 37 HD2 -0.26 0.09 0.17 -0.04 3.68 3.64 1jiaA1 PRO 37 HD3 -0.39 0.23 0.21 -0.04 3.65 3.66 1jiaA1 LYS 38 H -0.14 -0.03 0.22 -0.55 8.42 7.92 1jiaA1 LYS 38 HA -0.19 0.20 0.51 -0.75 4.32 4.08 1jiaA1 LYS 38 HB2 -0.81 -0.13 0.07 -0.04 1.87 0.96 1jiaA1 LYS 38 HB3 -1.01 0.04 0.08 -0.04 1.79 0.85 1jiaA1 LYS 38 HG2 -0.54 -0.16 0.14 -0.04 1.46 0.86 1jiaA1 LYS 38 HG3 -1.32 0.02 0.05 -0.04 1.46 0.17 1jiaA1 LYS 38 HD2 -0.17 0.09 0.01 -0.04 1.69 1.58 1jiaA1 LYS 38 HD3 -0.13 0.07 -0.01 -0.04 1.68 1.56 1jiaA1 LYS 38 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.81 1jiaA1 LYS 38 HE3 -0.16 -0.03 0.08 -0.04 2.99 2.84 1jiaA1 ASP 39 H -0.08 0.15 -0.04 -0.55 8.40 7.88 1jiaA1 ASP 39 HA -0.02 0.20 0.37 -0.75 4.63 4.43 1jiaA1 ASP 39 HB2 0.07 -0.01 0.21 -0.04 2.71 2.94 1jiaA1 ASP 39 HB3 -0.01 0.27 0.01 -0.04 2.70 2.93 1jiaA1 ALA 40 H 0.05 0.25 0.14 -0.55 8.40 8.29 1jiaA1 ALA 40 HA 0.03 0.12 0.27 -0.75 4.34 4.01 1jiaA1 ALA 40 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1jiaA1 THR 41 H 0.09 0.13 -0.11 -0.55 8.28 7.84 1jiaA1 THR 41 HA 0.21 0.17 0.35 -0.75 4.39 4.37 1jiaA1 THR 41 HB -0.14 -0.10 0.04 -0.04 4.32 4.07 1jiaA1 THR 41 HG23 -0.37 0.04 -0.12 -0.04 1.22 0.72 1jiaA1 ASP 42 H 0.15 0.05 -0.25 -0.55 8.40 7.80 1jiaA1 ASP 42 HA 0.26 0.15 0.36 -0.75 4.63 4.64 1jiaA1 ASP 42 HB2 0.13 0.03 0.08 -0.04 2.71 2.91 1jiaA1 ASP 42 HB3 0.04 -0.01 0.11 -0.04 2.70 2.81 1jiaA1 ARG 43 H 0.07 0.41 -0.24 -0.55 8.46 8.16 1jiaA1 ARG 43 HA 0.06 0.01 0.46 -0.75 4.34 4.11 1jiaA1 ARG 43 HB2 -0.00 0.04 0.04 -0.04 1.90 1.93 1jiaA1 ARG 43 HB3 0.04 0.18 0.11 -0.04 1.80 2.08 1jiaA1 ARG 43 HG2 0.04 0.01 -0.07 -0.04 1.67 1.62 1jiaA1 ARG 43 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1jiaA1 ARG 43 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 1jiaA1 ARG 43 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1jiaA1 CYS 44 H 0.11 0.35 -0.37 -0.55 8.50 8.04 1jiaA1 CYS 44 HA -0.04 0.02 0.44 -0.75 4.58 4.24 1jiaA1 CYS 44 HB2 0.11 0.22 0.11 -0.04 2.97 3.38 1jiaA1 CYS 44 HB3 -0.40 -0.02 0.00 -0.04 2.97 2.51 1jiaA1 CYS 45 H 0.22 0.36 -0.12 -0.55 8.50 8.41 1jiaA1 CYS 45 HA 0.11 0.04 0.47 -0.75 4.58 4.44 1jiaA1 CYS 45 HB2 0.29 0.04 0.07 -0.04 2.97 3.32 1jiaA1 CYS 45 HB3 0.26 0.17 -0.37 -0.04 2.97 2.99 1jiaA1 PHE 46 H 0.17 0.40 -0.19 -0.55 8.34 8.17 1jiaA1 PHE 46 HA -0.33 0.08 0.41 -0.75 4.62 4.02 1jiaA1 PHE 46 HB2 -0.55 -0.04 0.04 -0.04 3.15 2.56 1jiaA1 PHE 46 HB3 -0.20 0.09 0.19 -0.04 3.06 3.09 1jiaA1 PHE 46 HD2 -0.96 0.02 -0.09 -0.04 7.28 6.21 1jiaA1 PHE 46 HE2 -0.16 0.11 -0.14 -0.04 7.38 7.15 1jiaA1 PHE 46 HZ -0.10 0.05 -0.83 -0.04 7.32 6.39 1jiaA1 VAL 47 H 0.02 0.56 -0.07 -0.55 8.24 8.21 1jiaA1 VAL 47 HA -0.26 -0.01 0.39 -0.75 4.13 3.50 1jiaA1 VAL 47 HB -0.06 0.13 0.16 -0.04 2.12 2.31 1jiaA1 VAL 47 HG13 -0.09 -0.02 -0.06 -0.04 0.97 0.76 1jiaA1 VAL 47 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1jiaA1 HIS 48 H -0.03 0.48 -0.32 -0.55 8.41 7.98 1jiaA1 HIS 48 HA -0.27 -0.03 0.40 -0.75 4.63 3.98 1jiaA1 HIS 48 HB2 -0.26 0.02 0.10 -0.04 3.26 3.08 1jiaA1 HIS 48 HB3 -0.19 0.19 0.16 -0.04 3.20 3.33 1jiaA1 HIS 48 HD2 -0.47 0.16 -0.19 -0.04 6.97 6.43 1jiaA1 HIS 48 HE1 -0.81 -0.03 -0.09 -0.04 7.75 6.77 1jiaA1 ASP 49 H -0.13 0.66 -0.03 -0.55 8.40 8.35 1jiaA1 ASP 49 HA -0.27 -0.01 0.58 -0.75 4.63 4.17 1jiaA1 ASP 49 HB2 -0.19 0.12 0.18 -0.04 2.71 2.77 1jiaA1 ASP 49 HB3 -0.08 -0.10 -0.04 -0.04 2.70 2.45 1jiaA1 CYS 50 H -0.40 0.62 -0.09 -0.55 8.50 8.08 1jiaA1 CYS 50 HA -0.20 -0.02 0.42 -0.75 4.58 4.02 1jiaA1 CYS 50 HB2 -0.33 0.13 0.15 -0.04 2.97 2.88 1jiaA1 CYS 50 HB3 -0.23 -0.09 0.05 -0.04 2.97 2.65 1jiaA1 CYS 51 H -0.22 0.56 -0.24 -0.55 8.50 8.06 1jiaA1 CYS 51 HA -0.11 -0.03 0.32 -0.75 4.58 4.01 1jiaA1 CYS 51 HB2 -0.15 0.15 0.14 -0.04 2.97 3.06 1jiaA1 CYS 51 HB3 -0.21 0.13 0.18 -0.04 2.97 3.03 1jiaA1 TYR 52 H -0.10 0.51 -0.19 -0.55 8.29 7.96 1jiaA1 TYR 52 HA -0.21 -0.01 0.45 -0.75 4.56 4.04 1jiaA1 TYR 52 HB2 -0.26 0.20 0.21 -0.04 3.06 3.16 1jiaA1 TYR 52 HB3 -0.18 -0.09 0.00 -0.04 2.98 2.68 1jiaA1 TYR 52 HD2 -0.31 -0.05 -0.08 -0.04 7.15 6.68 1jiaA1 TYR 52 HE2 -0.31 -0.04 -0.11 -0.04 6.85 6.35 1jiaA1 GLU 53 H -0.04 0.48 -0.15 -0.55 8.60 8.33 1jiaA1 GLU 53 HA -0.02 0.01 0.53 -0.75 4.29 4.05 1jiaA1 GLU 53 HB2 -0.05 0.10 0.14 -0.04 2.09 2.24 1jiaA1 GLU 53 HB3 -0.06 0.08 0.06 -0.04 1.99 2.03 1jiaA1 GLU 53 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1jiaA1 GLU 53 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 1jiaA1 LYS 54 H -0.06 0.35 -0.41 -0.55 8.42 7.74 1jiaA1 LYS 54 HA -0.05 0.02 0.48 -0.75 4.32 4.01 1jiaA1 LYS 54 HB2 -0.07 0.16 0.02 -0.04 1.87 1.94 1jiaA1 LYS 54 HB3 -0.06 -0.12 0.09 -0.04 1.79 1.67 1jiaA1 LYS 54 HG2 -0.06 -0.10 -0.00 -0.04 1.46 1.25 1jiaA1 LYS 54 HG3 -0.08 0.37 0.09 -0.04 1.46 1.81 1jiaA1 LYS 54 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 1jiaA1 LYS 54 HD3 -0.06 -0.08 -0.01 -0.04 1.68 1.48 1jiaA1 LYS 54 HE2 -0.07 -0.08 -0.04 -0.04 2.99 2.76 1jiaA1 LYS 54 HE3 -0.10 0.10 -0.19 -0.04 2.99 2.76 1jiaA1 VAL 55 H -0.08 0.39 -0.38 -0.55 8.24 7.62 1jiaA1 VAL 55 HA -0.08 -0.01 0.57 -0.75 4.13 3.86 1jiaA1 VAL 55 HB -0.17 0.16 0.22 -0.04 2.12 2.29 1jiaA1 VAL 55 HG13 -0.14 -0.04 -0.13 -0.04 0.97 0.61 1jiaA1 VAL 55 HG23 -0.16 0.03 -0.01 -0.04 0.95 0.76 1jiaA1 THR 56 H -0.05 0.21 0.26 -0.55 8.28 8.15 1jiaA1 THR 56 HA -0.04 0.22 0.98 -0.75 4.39 4.80 1jiaA1 THR 56 HB -0.03 -0.05 0.01 -0.04 4.32 4.21 1jiaA1 THR 56 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 1jiaA1 GLY 59 H -0.03 0.19 0.06 -0.55 8.43 8.10 1jiaA1 GLY 59 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1jiaA1 GLY 59 HA3 -0.02 0.21 0.90 -0.51 4.01 4.59 1jiaA1 CYS 61 H -0.04 0.40 -0.13 -0.55 8.50 8.18 1jiaA1 CYS 61 HA -0.01 0.10 0.53 -0.75 4.58 4.45 1jiaA1 CYS 61 HB2 -0.01 -0.01 0.02 -0.04 2.97 2.93 1jiaA1 CYS 61 HB3 -0.01 0.07 -0.21 -0.04 2.97 2.78 1jiaA1 ASP 67 H 0.01 0.13 0.08 -0.55 8.40 8.07 1jiaA1 ASP 67 HA -0.04 0.24 0.71 -0.75 4.63 4.78 1jiaA1 ASP 67 HB2 0.07 0.06 0.09 -0.04 2.71 2.89 1jiaA1 ASP 67 HB3 0.08 -0.06 0.15 -0.04 2.70 2.83 1jiaA1 PRO 68 HA -0.37 0.09 0.38 -0.51 4.44 4.04 1jiaA1 PRO 68 HB2 -2.04 0.05 0.00 -0.04 2.28 0.25 1jiaA1 PRO 68 HB3 -0.85 0.06 0.11 -0.04 2.02 1.30 1jiaA1 PRO 68 HG2 -0.34 -0.08 0.14 -0.04 2.03 1.71 1jiaA1 PRO 68 HG3 -0.36 0.28 0.17 -0.04 2.03 2.08 1jiaA1 PRO 68 HD2 -0.13 0.05 0.35 -0.04 3.68 3.90 1jiaA1 PRO 68 HD3 -0.21 0.30 0.18 -0.04 3.65 3.88 1jiaA1 LYS 69 H -0.39 0.09 -0.10 -0.55 8.42 7.46 1jiaA1 LYS 69 HA -0.44 0.15 0.56 -0.75 4.32 3.84 1jiaA1 LYS 69 HB2 -0.42 0.03 0.10 -0.04 1.87 1.54 1jiaA1 LYS 69 HB3 -1.85 -0.01 0.03 -0.04 1.79 -0.08 1jiaA1 LYS 69 HG2 -1.55 -0.07 0.06 -0.04 1.46 -0.14 1jiaA1 LYS 69 HG3 -0.39 0.04 0.07 -0.04 1.46 1.14 1jiaA1 LYS 69 HD2 -0.09 0.06 0.01 -0.04 1.69 1.62 1jiaA1 LYS 69 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.44 1jiaA1 LYS 69 HE2 -0.21 -0.06 0.01 -0.04 2.99 2.69 1jiaA1 LYS 69 HE3 -0.09 0.03 0.00 -0.04 2.99 2.89 1jiaA1 TRP 70 H -0.18 0.04 -0.21 -0.55 7.97 7.07 1jiaA1 TRP 70 HA -0.48 0.18 0.92 -0.75 4.62 4.49 1jiaA1 TRP 70 HB2 -0.05 -0.01 0.04 -0.04 3.23 3.16 1jiaA1 TRP 70 HB3 -0.07 0.01 0.10 -0.04 3.23 3.23 1jiaA1 TRP 70 HD1 -0.03 0.01 -0.01 -0.04 7.22 7.14 1jiaA1 TRP 70 HE1 -0.00 0.05 -0.02 -0.04 10.20 10.18 1jiaA1 TRP 70 HE3 -0.31 -0.00 -0.01 -0.04 7.59 7.23 1jiaA1 TRP 70 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.43 1jiaA1 TRP 70 HZ3 0.00 -0.03 0.00 -0.04 7.13 7.06 1jiaA1 TRP 70 HH2 0.03 0.02 -0.01 -0.04 7.19 7.18 1jiaA1 ASP 71 H -0.01 0.46 0.01 -0.55 8.40 8.31 1jiaA1 ASP 71 HA 0.14 0.13 0.94 -0.75 4.63 5.08 1jiaA1 ASP 71 HB2 0.03 0.11 0.06 -0.04 2.71 2.87 1jiaA1 ASP 71 HB3 0.06 0.07 0.08 -0.04 2.70 2.86 1jiaA1 ASP 72 H 0.07 0.05 0.18 -0.55 8.40 8.16 1jiaA1 ASP 72 HA -0.13 0.31 0.94 -0.75 4.63 5.00 1jiaA1 ASP 72 HB2 0.00 -0.07 0.10 -0.04 2.71 2.71 1jiaA1 ASP 72 HB3 -0.06 0.09 0.05 -0.04 2.70 2.74 1jiaA1 TYR 73 H -0.49 0.21 0.15 -0.55 8.29 7.61 1jiaA1 TYR 73 HA 0.03 0.12 0.79 -0.75 4.56 4.75 1jiaA1 TYR 73 HB2 0.03 -0.01 -0.04 -0.04 3.06 2.99 1jiaA1 TYR 73 HB3 0.00 0.06 -0.11 -0.04 2.98 2.89 1jiaA1 TYR 73 HD2 0.08 -0.00 -0.33 -0.04 7.15 6.86 1jiaA1 TYR 73 HE2 -0.20 0.03 -0.14 -0.04 6.85 6.51 1jiaA1 THR 74 H 0.20 0.21 0.04 -0.55 8.28 8.17 1jiaA1 THR 74 HA 0.10 0.21 0.82 -0.75 4.39 4.77 1jiaA1 THR 74 HB 0.06 -0.13 -0.16 -0.04 4.32 4.06 1jiaA1 THR 74 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1jiaA1 TYR 75 H 0.02 0.33 0.20 -0.55 8.29 8.29 1jiaA1 TYR 75 HA -0.02 0.22 0.84 -0.75 4.56 4.85 1jiaA1 TYR 75 HB2 -0.13 0.04 -0.01 -0.04 3.06 2.92 1jiaA1 TYR 75 HB3 0.07 -0.03 -0.13 -0.04 2.98 2.85 1jiaA1 TYR 75 HD2 -0.09 -0.00 -0.19 -0.04 7.15 6.82 1jiaA1 TYR 75 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1jiaA1 SER 76 H -0.01 0.60 0.36 -0.55 8.46 8.87 1jiaA1 SER 76 HA -0.16 0.12 0.54 -0.75 4.49 4.24 1jiaA1 SER 76 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1jiaA1 SER 76 HB3 -0.05 0.07 -0.02 -0.04 3.93 3.90 1jiaA1 TRP 77 H 0.29 0.17 0.12 -0.55 7.97 8.01 1jiaA1 TRP 77 HA 0.08 0.32 1.02 -0.75 4.62 5.29 1jiaA1 TRP 77 HB2 0.03 -0.04 0.16 -0.04 3.23 3.34 1jiaA1 TRP 77 HB3 0.04 -0.02 -0.10 -0.04 3.23 3.11 1jiaA1 TRP 77 HD1 0.04 -0.03 -0.05 -0.04 7.22 7.13 1jiaA1 TRP 77 HE1 0.28 0.01 -0.12 -0.04 10.20 10.33 1jiaA1 TRP 77 HE3 0.05 -0.01 -0.53 -0.04 7.59 7.06 1jiaA1 TRP 77 HZ2 0.11 -0.01 -0.12 -0.04 7.44 7.38 1jiaA1 TRP 77 HZ3 0.04 0.14 -0.19 -0.04 7.13 7.08 1jiaA1 TRP 77 HH2 0.04 0.06 -0.11 -0.04 7.19 7.14 1jiaA1 LYS 78 H 0.14 0.58 0.19 -0.55 8.42 8.78 1jiaA1 LYS 78 HA 0.11 0.12 0.92 -0.75 4.32 4.71 1jiaA1 LYS 78 HB2 0.05 -0.01 -0.12 -0.04 1.87 1.75 1jiaA1 LYS 78 HB3 0.05 0.03 0.06 -0.04 1.79 1.88 1jiaA1 LYS 78 HG2 0.05 0.02 -0.20 -0.04 1.46 1.29 1jiaA1 LYS 78 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 1jiaA1 LYS 78 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1jiaA1 LYS 78 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1jiaA1 LYS 78 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1jiaA1 LYS 78 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 1jiaA1 ASN 79 H 0.09 0.19 0.13 -0.55 8.53 8.40 1jiaA1 ASN 79 HA 0.06 0.04 0.31 -0.75 4.76 4.42 1jiaA1 ASN 79 HB2 0.05 0.09 -0.14 -0.04 2.88 2.84 1jiaA1 ASN 79 HB3 0.04 0.04 0.20 -0.04 2.79 3.03 1jiaA1 ASN 79 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1jiaA1 ASN 79 HD22 0.03 0.03 -0.09 -0.04 7.74 7.67 1jiaA1 GLY 80 H 0.18 0.06 -0.40 -0.55 8.43 7.73 1jiaA1 GLY 80 HA2 0.14 -0.01 0.25 -0.51 4.01 3.88 1jiaA1 GLY 80 HA3 0.11 0.20 0.82 -0.51 4.01 4.63 1jiaA1 THR 81 H 0.19 0.53 -0.17 -0.55 8.28 8.29 1jiaA1 THR 81 HA 0.18 0.17 0.83 -0.75 4.39 4.82 1jiaA1 THR 81 HB 0.05 0.04 0.01 -0.04 4.32 4.38 1jiaA1 THR 81 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1jiaA1 ILE 82 H -0.17 0.18 0.15 -0.55 8.25 7.86 1jiaA1 ILE 82 HA -0.61 0.15 0.78 -0.75 4.18 3.74 1jiaA1 ILE 82 HB -0.34 -0.01 0.12 -0.04 1.89 1.63 1jiaA1 ILE 82 HG12 -1.90 0.00 -0.09 -0.04 1.49 -0.54 1jiaA1 ILE 82 HG13 -1.28 -0.02 -0.10 -0.04 1.21 -0.23 1jiaA1 ILE 82 HG23 -0.35 -0.01 -0.23 -0.04 0.93 0.30 1jiaA1 ILE 82 HD13 -0.31 0.02 -0.02 -0.04 0.88 0.53 1jiaA1 VAL 83 H -0.13 0.72 0.34 -0.55 8.24 8.62 1jiaA1 VAL 83 HA -0.07 0.16 0.85 -0.75 4.13 4.32 1jiaA1 VAL 83 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 1jiaA1 VAL 83 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 1jiaA1 VAL 83 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1jiaA1 CYS 84 H -0.08 0.19 0.11 -0.55 8.50 8.17 1jiaA1 CYS 84 HA -0.00 0.11 0.87 -0.75 4.58 4.80 1jiaA1 CYS 84 HB2 -0.10 -0.01 0.14 -0.04 2.97 2.96 1jiaA1 CYS 84 HB3 -0.12 0.07 0.08 -0.04 2.97 2.96 1jiaA1 GLY 85 H 0.04 0.67 0.22 -0.55 8.43 8.81 1jiaA1 GLY 85 HA2 -0.01 0.23 0.81 -0.51 4.01 4.53 1jiaA1 GLY 85 HA3 0.01 -0.13 0.33 -0.51 4.01 3.71 1jiaA1 GLY 86 H 0.01 0.09 0.10 -0.55 8.43 8.08 1jiaA1 GLY 86 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1jiaA1 GLY 86 HA3 0.03 0.04 0.60 -0.51 4.01 4.17 1jiaA1 ASP 88 H 0.01 0.10 0.13 -0.55 8.40 8.09 1jiaA1 ASP 88 HA -0.00 0.31 0.92 -0.75 4.63 5.10 1jiaA1 ASP 88 HB2 0.00 -0.02 0.07 -0.04 2.71 2.71 1jiaA1 ASP 88 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1jiaA1 ASP 89 H 0.01 0.05 -0.02 -0.55 8.40 7.89 1jiaA1 ASP 89 HA -0.00 0.23 0.80 -0.75 4.63 4.91 1jiaA1 ASP 89 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 1jiaA1 ASP 89 HB3 0.02 -0.04 0.22 -0.04 2.70 2.85 1jiaA1 PRO 90 HA -0.03 0.10 0.34 -0.51 4.44 4.35 1jiaA1 PRO 90 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 1jiaA1 PRO 90 HB3 -0.02 0.07 0.06 -0.04 2.02 2.08 1jiaA1 PRO 90 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1jiaA1 PRO 90 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1jiaA1 PRO 90 HD2 -0.01 0.05 0.29 -0.04 3.68 3.97 1jiaA1 PRO 90 HD3 -0.01 0.35 0.14 -0.04 3.65 4.09 1jiaA1 CYS 91 H -0.02 0.10 -0.21 -0.55 8.50 7.82 1jiaA1 CYS 91 HA -0.05 0.16 0.39 -0.75 4.58 4.32 1jiaA1 CYS 91 HB2 -0.03 0.06 0.05 -0.04 2.97 3.01 1jiaA1 CYS 91 HB3 -0.02 -0.06 -0.02 -0.04 2.97 2.82 1jiaA1 LYS 92 H -0.01 0.07 -0.18 -0.55 8.42 7.75 1jiaA1 LYS 92 HA 0.01 0.10 0.21 -0.75 4.32 3.88 1jiaA1 LYS 92 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1jiaA1 LYS 92 HB3 0.12 0.00 0.04 -0.04 1.79 1.91 1jiaA1 LYS 92 HG2 0.05 0.06 -0.07 -0.04 1.46 1.45 1jiaA1 LYS 92 HG3 0.02 -0.11 -0.00 -0.04 1.46 1.33 1jiaA1 LYS 92 HD2 0.04 -0.11 0.08 -0.04 1.69 1.65 1jiaA1 LYS 92 HD3 0.07 0.24 0.16 -0.04 1.68 2.11 1jiaA1 LYS 92 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1jiaA1 LYS 92 HE3 0.03 -0.05 0.04 -0.04 2.99 2.96 1jiaA1 LYS 93 H -0.03 0.40 -0.21 -0.55 8.42 8.04 1jiaA1 LYS 93 HA -0.10 -0.00 0.36 -0.75 4.32 3.82 1jiaA1 LYS 93 HB2 -0.03 0.14 0.01 -0.04 1.87 1.95 1jiaA1 LYS 93 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.73 1jiaA1 LYS 93 HG2 -0.09 -0.07 -0.13 -0.04 1.46 1.13 1jiaA1 LYS 93 HG3 -0.07 -0.05 -0.09 -0.04 1.46 1.21 1jiaA1 LYS 93 HD2 -0.03 0.08 -0.16 -0.04 1.69 1.53 1jiaA1 LYS 93 HD3 -0.04 -0.03 -0.11 -0.04 1.68 1.45 1jiaA1 LYS 93 HE2 -0.05 0.25 -0.10 -0.04 2.99 3.05 1jiaA1 LYS 93 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1jiaA1 GLU 94 H -0.08 0.43 -0.32 -0.55 8.60 8.08 1jiaA1 GLU 94 HA -0.11 -0.02 0.43 -0.75 4.29 3.84 1jiaA1 GLU 94 HB2 -0.07 0.00 0.13 -0.04 2.09 2.11 1jiaA1 GLU 94 HB3 -0.09 0.22 0.23 -0.04 1.99 2.32 1jiaA1 GLU 94 HG2 -0.11 0.02 -0.21 -0.04 2.34 1.99 1jiaA1 GLU 94 HG3 -0.09 -0.05 -0.01 -0.04 2.34 2.15 1jiaA1 VAL 95 H -0.13 0.40 -0.22 -0.55 8.24 7.74 1jiaA1 VAL 95 HA -0.21 0.03 0.34 -0.75 4.13 3.53 1jiaA1 VAL 95 HB -0.05 0.15 0.13 -0.04 2.12 2.31 1jiaA1 VAL 95 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.76 1jiaA1 VAL 95 HG23 -0.21 0.02 -0.08 -0.04 0.95 0.63 1jiaA1 CYS 96 H -0.42 0.55 -0.09 -0.55 8.50 7.99 1jiaA1 CYS 96 HA -1.24 -0.01 0.30 -0.75 4.58 2.87 1jiaA1 CYS 96 HB2 -1.08 -0.01 0.06 -0.04 2.97 1.90 1jiaA1 CYS 96 HB3 -0.40 0.20 0.19 -0.04 2.97 2.92 1jiaA1 GLU 97 H -0.24 0.58 -0.21 -0.55 8.60 8.19 1jiaA1 GLU 97 HA -0.18 -0.07 0.43 -0.75 4.29 3.72 1jiaA1 GLU 97 HB2 -0.13 0.23 0.17 -0.04 2.09 2.31 1jiaA1 GLU 97 HB3 -0.11 -0.06 0.05 -0.04 1.99 1.83 1jiaA1 GLU 97 HG2 -0.14 0.20 0.07 -0.04 2.34 2.43 1jiaA1 GLU 97 HG3 -0.10 -0.03 -0.01 -0.04 2.34 2.16 1jiaA1 CYS 98 H -0.15 0.49 -0.19 -0.55 8.50 8.09 1jiaA1 CYS 98 HA -0.10 0.00 0.46 -0.75 4.58 4.18 1jiaA1 CYS 98 HB2 0.01 0.23 0.17 -0.04 2.97 3.34 1jiaA1 CYS 98 HB3 -0.11 -0.04 -0.03 -0.04 2.97 2.75 1jiaA1 ASP 99 H -0.18 0.49 -0.10 -0.55 8.40 8.06 1jiaA1 ASP 99 HA -0.53 0.03 0.45 -0.75 4.63 3.82 1jiaA1 ASP 99 HB2 -0.22 0.11 0.13 -0.04 2.71 2.70 1jiaA1 ASP 99 HB3 0.01 -0.08 -0.05 -0.04 2.70 2.55 1jiaA1 LYS 100 H -0.20 0.70 0.00 -0.55 8.42 8.36 1jiaA1 LYS 100 HA -0.13 -0.02 0.41 -0.75 4.32 3.82 1jiaA1 LYS 100 HB2 -0.23 -0.02 0.05 -0.04 1.87 1.62 1jiaA1 LYS 100 HB3 -0.17 0.10 0.16 -0.04 1.79 1.84 1jiaA1 LYS 100 HG2 -0.12 0.00 -0.17 -0.04 1.46 1.13 1jiaA1 LYS 100 HG3 -0.18 -0.08 0.03 -0.04 1.46 1.18 1jiaA1 LYS 100 HD2 -0.16 0.08 -0.06 -0.04 1.69 1.51 1jiaA1 LYS 100 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.46 1jiaA1 LYS 100 HE2 -0.09 -0.03 0.04 -0.04 2.99 2.87 1jiaA1 LYS 100 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.84 1jiaA1 ALA 101 H -0.13 0.61 -0.17 -0.55 8.40 8.17 1jiaA1 ALA 101 HA -0.10 -0.04 0.23 -0.75 4.34 3.67 1jiaA1 ALA 101 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1jiaA1 ALA 102 H -0.16 0.52 -0.25 -0.55 8.40 7.96 1jiaA1 ALA 102 HA -0.38 -0.01 0.36 -0.75 4.34 3.56 1jiaA1 ALA 102 HB3 -0.43 0.03 0.04 -0.04 1.41 1.01 1jiaA1 ALA 103 H -0.06 0.61 -0.07 -0.55 8.40 8.34 1jiaA1 ALA 103 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 1jiaA1 ALA 103 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 1jiaA1 ILE 104 H -0.08 0.58 -0.12 -0.55 8.25 8.08 1jiaA1 ILE 104 HA 0.01 0.03 0.49 -0.75 4.18 3.96 1jiaA1 ILE 104 HB -0.06 0.13 0.16 -0.04 1.89 2.08 1jiaA1 ILE 104 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 1jiaA1 ILE 104 HG13 -0.03 0.02 0.05 -0.04 1.21 1.21 1jiaA1 ILE 104 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1jiaA1 ILE 104 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.73 1jiaA1 CYS 105 H -0.13 0.61 -0.03 -0.55 8.50 8.40 1jiaA1 CYS 105 HA -0.03 -0.05 0.33 -0.75 4.58 4.07 1jiaA1 CYS 105 HB2 -0.13 0.09 0.15 -0.04 2.97 3.04 1jiaA1 CYS 105 HB3 -0.29 0.16 0.17 -0.04 2.97 2.97 1jiaA1 PHE 106 H -0.16 0.59 -0.28 -0.55 8.34 7.93 1jiaA1 PHE 106 HA -0.03 -0.08 0.33 -0.75 4.62 4.08 1jiaA1 PHE 106 HB2 -0.21 0.20 0.13 -0.04 3.15 3.23 1jiaA1 PHE 106 HB3 -0.29 -0.06 -0.05 -0.04 3.06 2.62 1jiaA1 PHE 106 HD2 -0.30 -0.07 -0.05 -0.04 7.28 6.82 1jiaA1 PHE 106 HE2 -0.26 0.02 -0.08 -0.04 7.38 7.02 1jiaA1 PHE 106 HZ -0.10 0.03 -0.09 -0.04 7.32 7.12 1jiaA1 ARG 107 H 0.09 0.46 -0.24 -0.55 8.46 8.21 1jiaA1 ARG 107 HA 0.07 0.03 0.46 -0.75 4.34 4.14 1jiaA1 ARG 107 HB2 0.06 0.07 0.14 -0.04 1.90 2.13 1jiaA1 ARG 107 HB3 0.05 0.05 0.27 -0.04 1.80 2.12 1jiaA1 ARG 107 HG2 0.05 0.05 0.15 -0.04 1.67 1.87 1jiaA1 ARG 107 HG3 0.06 0.04 0.13 -0.04 1.67 1.87 1jiaA1 ARG 107 HD2 0.04 -0.09 -0.10 -0.04 3.22 3.03 1jiaA1 ARG 107 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 1jiaA1 ASP 108 H 0.04 0.59 0.02 -0.55 8.40 8.51 1jiaA1 ASP 108 HA 0.04 0.01 0.32 -0.75 4.63 4.24 1jiaA1 ASP 108 HB2 0.03 0.09 0.07 -0.04 2.71 2.86 1jiaA1 ASP 108 HB3 0.03 -0.08 0.11 -0.04 2.70 2.72 1jiaA1 ASN 109 H 0.10 0.42 -0.72 -0.55 8.53 7.78 1jiaA1 ASN 109 HA 0.08 0.15 1.00 -0.75 4.76 5.23 1jiaA1 ASN 109 HB2 0.14 0.16 -0.03 -0.04 2.88 3.11 1jiaA1 ASN 109 HB3 0.11 -0.26 0.08 -0.04 2.79 2.68 1jiaA1 ASN 109 HD21 0.03 -0.06 -0.11 -0.04 7.03 6.86 1jiaA1 ASN 109 HD22 0.06 0.45 -0.06 -0.04 7.74 8.15 1jiaA1 LEU 110 H 0.09 0.62 -0.10 -0.55 8.37 8.43 1jiaA1 LEU 110 HA 0.12 -0.00 0.47 -0.75 4.35 4.18 1jiaA1 LEU 110 HB2 0.06 0.39 0.36 -0.04 1.64 2.40 1jiaA1 LEU 110 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 1jiaA1 LEU 110 HG -0.04 -0.07 0.08 -0.04 1.64 1.57 1jiaA1 LEU 110 HD13 -0.05 -0.00 0.06 -0.04 0.93 0.89 1jiaA1 LEU 110 HD23 0.01 0.02 0.13 -0.04 0.89 1.01 1jiaA1 LYS 111 H 0.07 0.16 -0.29 -0.55 8.42 7.81 1jiaA1 LYS 111 HA 0.06 0.09 0.48 -0.75 4.32 4.20 1jiaA1 LYS 111 HB2 0.05 -0.01 0.04 -0.04 1.87 1.91 1jiaA1 LYS 111 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 1jiaA1 LYS 111 HG2 0.06 0.06 0.02 -0.04 1.46 1.55 1jiaA1 LYS 111 HG3 0.06 -0.04 -0.05 -0.04 1.46 1.38 1jiaA1 LYS 111 HD2 0.04 -0.04 0.00 -0.04 1.69 1.64 1jiaA1 LYS 111 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1jiaA1 LYS 111 HE2 0.04 0.32 0.15 -0.04 2.99 3.46 1jiaA1 LYS 111 HE3 0.04 -0.09 0.05 -0.04 2.99 2.96 1jiaA1 THR 112 H 0.11 0.35 -0.24 -0.55 8.28 7.95 1jiaA1 THR 112 HA 0.09 0.23 0.86 -0.75 4.39 4.82 1jiaA1 THR 112 HB 0.09 -0.07 0.20 -0.04 4.32 4.50 1jiaA1 THR 112 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 1jiaA1 TYR 113 H 0.24 0.35 -0.34 -0.55 8.29 7.98 1jiaA1 TYR 113 HA 0.15 -0.12 0.40 -0.75 4.56 4.23 1jiaA1 TYR 113 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 1jiaA1 TYR 113 HB3 0.03 0.17 0.19 -0.04 2.98 3.32 1jiaA1 TYR 113 HD2 -0.08 -0.03 -0.14 -0.04 7.15 6.86 1jiaA1 TYR 113 HE2 -0.61 0.01 -0.11 -0.04 6.85 6.10 1jiaA1 LYS 114 H 0.15 0.09 0.24 -0.55 8.42 8.34 1jiaA1 LYS 114 HA 0.05 0.24 0.77 -0.75 4.32 4.63 1jiaA1 LYS 114 HB2 -0.12 -0.06 0.17 -0.04 1.87 1.82 1jiaA1 LYS 114 HB3 -0.24 -0.18 -0.01 -0.04 1.79 1.32 1jiaA1 LYS 114 HG2 -0.18 -0.01 0.03 -0.04 1.46 1.26 1jiaA1 LYS 114 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.46 1jiaA1 LYS 114 HD2 0.16 0.50 0.17 -0.04 1.69 2.48 1jiaA1 LYS 114 HD3 0.41 -0.14 0.12 -0.04 1.68 2.03 1jiaA1 LYS 114 HE2 0.26 -0.01 0.06 -0.04 2.99 3.25 1jiaA1 LYS 114 HE3 0.10 0.01 0.06 -0.04 2.99 3.12 1jiaA1 LYS 115 H 0.05 0.28 0.20 -0.55 8.42 8.39 1jiaA1 LYS 115 HA 0.06 0.11 0.34 -0.75 4.32 4.08 1jiaA1 LYS 115 HB2 0.11 0.08 0.13 -0.04 1.87 2.14 1jiaA1 LYS 115 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 1jiaA1 LYS 115 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1jiaA1 LYS 115 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1jiaA1 LYS 115 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1jiaA1 LYS 115 HD3 -0.03 -0.03 -0.23 -0.04 1.68 1.35 1jiaA1 LYS 115 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1jiaA1 LYS 115 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1jiaA1 ARG 116 H -0.18 0.06 -0.36 -0.55 8.46 7.43 1jiaA1 ARG 116 HA -0.11 0.11 0.38 -0.75 4.34 3.96 1jiaA1 ARG 116 HB2 -0.23 0.04 0.07 -0.04 1.90 1.75 1jiaA1 ARG 116 HB3 -0.18 0.00 0.07 -0.04 1.80 1.65 1jiaA1 ARG 116 HG2 -0.38 -0.08 -0.01 -0.04 1.67 1.16 1jiaA1 ARG 116 HG3 -1.06 0.04 -0.14 -0.04 1.67 0.46 1jiaA1 ARG 116 HD2 -0.36 0.02 -0.02 -0.04 3.22 2.82 1jiaA1 ARG 116 HD3 -0.24 0.00 0.00 -0.04 3.22 2.95 1jiaA1 TYR 117 H -0.27 0.58 -0.31 -0.55 8.29 7.74 1jiaA1 TYR 117 HA -0.20 0.20 0.85 -0.75 4.56 4.65 1jiaA1 TYR 117 HB2 -0.98 0.18 0.14 -0.04 3.06 2.35 1jiaA1 TYR 117 HB3 -1.12 -0.16 0.20 -0.04 2.98 1.86 1jiaA1 TYR 117 HD2 -0.45 0.01 0.03 -0.04 7.15 6.71 1jiaA1 TYR 117 HE2 -0.18 0.05 0.00 -0.04 6.85 6.68 1jiaA1 MET 118 H -0.11 0.39 -0.32 -0.55 8.47 7.89 1jiaA1 MET 118 HA 0.05 0.04 0.17 -0.75 4.52 4.02 1jiaA1 MET 118 HB2 0.04 -0.05 0.12 -0.04 2.15 2.21 1jiaA1 MET 118 HB3 0.02 0.04 0.05 -0.04 2.03 2.10 1jiaA1 MET 118 HG2 0.09 0.08 -0.06 -0.04 2.63 2.70 1jiaA1 MET 118 HG3 0.15 0.04 0.07 -0.04 2.56 2.77 1jiaA1 MET 118 HE3 0.03 0.03 -0.01 -0.04 2.10 2.11 1jiaA1 ALA 119 H 0.03 0.11 -0.44 -0.55 8.40 7.56 1jiaA1 ALA 119 HA 0.12 0.20 0.54 -0.75 4.34 4.46 1jiaA1 ALA 119 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.32 1jiaA1 TYR 120 H 0.16 0.35 -0.13 -0.55 8.29 8.12 1jiaA1 TYR 120 HA -0.01 0.06 0.33 -0.75 4.56 4.19 1jiaA1 TYR 120 HB2 -0.07 -0.03 0.22 -0.04 3.06 3.15 1jiaA1 TYR 120 HB3 -0.03 0.26 0.04 -0.04 2.98 3.22 1jiaA1 TYR 120 HD2 0.03 0.08 -0.17 -0.04 7.15 7.05 1jiaA1 TYR 120 HE2 0.06 -0.00 -0.13 -0.04 6.85 6.73 1jiaA1 PRO 121 HA -0.13 0.03 0.55 -0.51 4.44 4.38 1jiaA1 PRO 121 HB2 -0.33 -0.06 0.14 -0.04 2.28 1.99 1jiaA1 PRO 121 HB3 -0.16 -0.00 0.10 -0.04 2.02 1.92 1jiaA1 PRO 121 HG2 -0.19 0.01 0.10 -0.04 2.03 1.92 1jiaA1 PRO 121 HG3 -0.13 0.10 0.11 -0.04 2.03 2.06 1jiaA1 PRO 121 HD2 -0.70 0.05 0.22 -0.04 3.68 3.20 1jiaA1 PRO 121 HD3 -0.14 0.21 0.24 -0.04 3.65 3.92 1jiaA1 ASP 122 H -0.06 0.19 0.23 -0.55 8.40 8.21 1jiaA1 ASP 122 HA -0.01 0.12 0.35 -0.75 4.63 4.33 1jiaA1 ASP 122 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1jiaA1 ASP 122 HB3 -0.02 -0.07 0.13 -0.04 2.70 2.70 1jiaA1 ILE 124 H -0.09 0.02 -0.32 -0.55 8.25 7.31 1jiaA1 ILE 124 HA -0.03 0.11 0.32 -0.75 4.18 3.83 1jiaA1 ILE 124 HB -0.04 0.02 0.02 -0.04 1.89 1.85 1jiaA1 ILE 124 HG12 -0.08 -0.08 -0.00 -0.04 1.49 1.29 1jiaA1 ILE 124 HG13 -0.11 0.06 -0.10 -0.04 1.21 1.02 1jiaA1 ILE 124 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 1jiaA1 ILE 124 HD13 -0.05 -0.00 -0.03 -0.04 0.88 0.76 1jiaA1 LEU 125 H -0.19 0.54 -0.35 -0.55 8.37 7.83 1jiaA1 LEU 125 HA -0.03 0.06 0.40 -0.75 4.35 4.03 1jiaA1 LEU 125 HB2 -0.53 0.22 0.06 -0.04 1.64 1.35 1jiaA1 LEU 125 HB3 0.05 -0.07 0.09 -0.04 1.64 1.67 1jiaA1 LEU 125 HG -0.17 -0.09 -0.06 -0.04 1.64 1.29 1jiaA1 LEU 125 HD13 -0.44 -0.00 0.05 -0.04 0.93 0.51 1jiaA1 LEU 125 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1jiaA1 CYS 126 H 0.00 0.42 -0.43 -0.55 8.50 7.95 1jiaA1 CYS 126 HA 0.09 -0.03 0.56 -0.75 4.58 4.45 1jiaA1 CYS 126 HB2 -0.00 0.09 0.09 -0.04 2.97 3.10 1jiaA1 CYS 126 HB3 -0.02 0.15 -0.04 -0.04 2.97 3.02 1jiaA1 SER 127 H 0.04 0.03 0.17 -0.55 8.46 8.15 1jiaA1 SER 127 HA 0.02 0.07 0.47 -0.75 4.49 4.29 1jiaA1 SER 127 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 1jiaA1 SER 127 HB3 0.02 -0.10 0.12 -0.04 3.93 3.92 1jiaA1 SER 128 H 0.02 0.05 0.12 -0.55 8.46 8.10 1jiaA1 SER 128 HA 0.02 0.17 0.59 -0.75 4.49 4.52 1jiaA1 SER 128 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1jiaA1 SER 128 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1jiaA1 LYS 129 H 0.02 0.00 0.02 -0.55 8.42 7.90 1jiaA1 LYS 129 HA 0.03 0.03 0.22 -0.75 4.32 3.85 1jiaA1 LYS 129 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 1jiaA1 LYS 129 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 1jiaA1 LYS 129 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1jiaA1 LYS 129 HG3 0.02 -0.09 0.09 -0.04 1.46 1.44 1jiaA1 LYS 129 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1jiaA1 LYS 129 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 1jiaA1 LYS 129 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1jiaA1 LYS 129 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1jiaA1 SER 130 H 0.06 0.10 0.25 -0.55 8.46 8.32 1jiaA1 SER 130 HA 0.12 0.19 0.77 -0.75 4.49 4.82 1jiaA1 SER 130 HB2 0.11 -0.05 0.16 -0.04 3.95 4.12 1jiaA1 SER 130 HB3 0.21 0.13 0.11 -0.04 3.93 4.34 1jiaA1 GLU 131 H 0.06 0.48 0.16 -0.55 8.60 8.75 1jiaA1 GLU 131 HA -0.01 -0.01 0.55 -0.75 4.29 4.06 1jiaA1 GLU 131 HB2 -0.28 0.03 0.18 -0.04 2.09 1.98 1jiaA1 GLU 131 HB3 -0.67 0.02 -0.01 -0.04 1.99 1.29 1jiaA1 GLU 131 HG2 -0.10 0.09 0.09 -0.04 2.34 2.39 1jiaA1 GLU 131 HG3 -0.11 -0.05 0.07 -0.04 2.34 2.21 1jiaA1 LYS 132 H 0.06 0.07 0.15 -0.55 8.42 8.15 1jiaA1 LYS 132 HA 0.13 0.12 0.62 -0.75 4.32 4.42 1jiaA1 LYS 132 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 1jiaA1 LYS 132 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1jiaA1 LYS 132 HG2 0.06 0.03 -0.06 -0.04 1.46 1.45 1jiaA1 LYS 132 HG3 0.06 0.06 -0.09 -0.04 1.46 1.44 1jiaA1 LYS 132 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1jiaA1 LYS 132 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1jiaA1 LYS 132 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1jiaA1 LYS 132 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1jiaA1 CYS 133 H 0.04 0.13 0.02 -0.55 8.50 8.14 1jiaA1 CYS 133 HA -0.00 0.16 0.22 -0.75 4.58 4.20 1jiaA1 CYS 133 HB2 -0.06 -0.00 0.07 -0.04 2.97 2.93 1jiaA1 CYS 133 HB3 -0.14 0.03 0.04 -0.04 2.97 2.86