============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 5 0.900 10.529 16.619 -2.611 -99.200 -91.000 HIS 6 0.900 13.282 12.518 -8.886 -99.200 -91.000 HIS 7 0.900 14.262 10.368 -1.387 -99.200 -91.000 HIS 8 0.900 15.885 6.693 -7.791 -99.200 -91.000 HIS 9 0.900 15.075 2.139 0.140 -99.200 -91.000 HIS 10 0.900 14.451 -4.367 -6.457 -99.200 -91.000 TYR 18 0.840 -0.485 -7.010 13.011 -99.200 -91.000 PHE 19 1.000 1.625 -2.167 11.282 -99.200 -91.000 HIS 53 0.900 -6.079 12.439 -21.007 -99.200 -91.000 TRP 65 1.040 2.972 9.382 -19.931 -99.200 -91.000 TRP6 65 1.020 3.188 7.530 -18.486 -99.200 -91.000 HIS 74 0.900 -6.482 11.560 -5.606 -99.200 -91.000 HIS 94 0.900 -0.058 21.676 7.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js3A10 MET 1 HA 0.01 -0.07 0.16 -0.75 4.52 3.87 2js3A10 MET 1 HB2 0.02 0.26 0.05 -0.04 2.15 2.44 2js3A10 MET 1 HB3 0.02 -0.09 -0.01 -0.04 2.03 1.92 2js3A10 MET 1 HG2 0.02 0.04 -0.01 -0.04 2.63 2.63 2js3A10 MET 1 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 2js3A10 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2js3A10 GLY 2 H 0.02 0.13 -0.03 -0.55 8.43 8.00 2js3A10 GLY 2 HA2 0.02 0.15 0.68 -0.51 4.01 4.35 2js3A10 GLY 2 HA3 0.01 -0.00 0.29 -0.51 4.01 3.80 2js3A10 SER 3 H 0.03 0.33 -0.08 -0.55 8.46 8.19 2js3A10 SER 3 HA 0.05 0.18 0.84 -0.75 4.49 4.81 2js3A10 SER 3 HB2 0.06 0.02 0.09 -0.04 3.95 4.07 2js3A10 SER 3 HB3 0.09 0.02 0.02 -0.04 3.93 4.01 2js3A10 SER 4 H -0.02 0.23 -0.12 -0.55 8.46 8.00 2js3A10 SER 4 HA 0.03 0.15 0.72 -0.75 4.49 4.63 2js3A10 SER 4 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 2js3A10 SER 4 HB3 -0.05 0.03 0.16 -0.04 3.93 4.03 2js3A10 HIS 5 H 0.07 0.33 0.00 -0.55 8.41 8.27 2js3A10 HIS 5 HA -0.28 0.16 0.82 -0.75 4.63 4.58 2js3A10 HIS 5 HB2 -0.03 0.02 0.04 -0.04 3.26 3.26 2js3A10 HIS 5 HB3 -0.05 0.02 0.02 -0.04 3.20 3.14 2js3A10 HIS 5 HD2 -0.08 -0.01 -0.03 -0.04 6.97 6.81 2js3A10 HIS 5 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.59 2js3A10 HIS 6 H -0.77 0.20 -0.06 -0.55 8.41 7.24 2js3A10 HIS 6 HA -0.09 0.16 0.88 -0.75 4.63 4.83 2js3A10 HIS 6 HB2 -0.21 0.08 -0.01 -0.04 3.26 3.09 2js3A10 HIS 6 HB3 -0.10 -0.01 -0.01 -0.04 3.20 3.05 2js3A10 HIS 6 HD2 -0.09 -0.06 -0.09 -0.04 6.97 6.69 2js3A10 HIS 6 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.66 2js3A10 HIS 7 H 0.02 0.19 0.16 -0.55 8.41 8.24 2js3A10 HIS 7 HA -0.13 0.20 0.86 -0.75 4.63 4.81 2js3A10 HIS 7 HB2 0.01 0.04 0.03 -0.04 3.26 3.30 2js3A10 HIS 7 HB3 0.05 -0.08 0.09 -0.04 3.20 3.21 2js3A10 HIS 7 HD2 0.02 0.08 -0.14 -0.04 6.97 6.88 2js3A10 HIS 7 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2js3A10 HIS 8 H 0.19 0.19 0.10 -0.55 8.41 8.34 2js3A10 HIS 8 HA 0.10 0.19 0.93 -0.75 4.63 5.10 2js3A10 HIS 8 HB2 0.03 -0.04 0.07 -0.04 3.26 3.29 2js3A10 HIS 8 HB3 0.04 0.01 -0.03 -0.04 3.20 3.18 2js3A10 HIS 8 HD2 0.04 0.01 -0.00 -0.04 6.97 6.98 2js3A10 HIS 8 HE1 0.05 -0.00 -0.09 -0.04 7.75 7.67 2js3A10 HIS 9 H 0.21 0.32 0.18 -0.55 8.41 8.57 2js3A10 HIS 9 HA 0.11 0.11 0.56 -0.75 4.63 4.65 2js3A10 HIS 9 HB2 0.05 -0.01 -0.11 -0.04 3.26 3.16 2js3A10 HIS 9 HB3 0.06 0.04 -0.06 -0.04 3.20 3.20 2js3A10 HIS 9 HD2 0.02 -0.03 -0.14 -0.04 6.97 6.77 2js3A10 HIS 9 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 2js3A10 HIS 10 H 0.29 0.10 0.07 -0.55 8.41 8.33 2js3A10 HIS 10 HA 0.08 0.25 0.99 -0.75 4.63 5.19 2js3A10 HIS 10 HB2 0.05 0.03 -0.15 -0.04 3.26 3.15 2js3A10 HIS 10 HB3 0.05 -0.14 0.17 -0.04 3.20 3.24 2js3A10 HIS 10 HD2 0.03 0.03 -0.02 -0.04 6.97 6.96 2js3A10 HIS 10 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2js3A10 SER 11 H 0.26 0.05 0.17 -0.55 8.46 8.39 2js3A10 SER 11 HA 0.16 0.09 0.37 -0.75 4.49 4.36 2js3A10 SER 11 HB2 0.11 -0.02 0.10 -0.04 3.95 4.10 2js3A10 SER 11 HB3 0.10 0.10 0.12 -0.04 3.93 4.21 2js3A10 SER 12 H 0.06 0.10 0.18 -0.55 8.46 8.26 2js3A10 SER 12 HA 0.02 0.19 0.87 -0.75 4.49 4.82 2js3A10 SER 12 HB2 0.02 0.00 0.05 -0.04 3.95 3.99 2js3A10 SER 12 HB3 0.01 -0.04 0.19 -0.04 3.93 4.05 2js3A10 GLY 13 H 0.01 0.14 0.17 -0.55 8.43 8.20 2js3A10 GLY 13 HA2 0.02 0.23 0.92 -0.51 4.01 4.67 2js3A10 GLY 13 HA3 0.01 0.03 0.24 -0.51 4.01 3.78 2js3A10 ARG 14 H 0.01 0.19 0.09 -0.55 8.46 8.20 2js3A10 ARG 14 HA 0.00 0.15 0.83 -0.75 4.34 4.57 2js3A10 ARG 14 HB2 0.00 0.00 0.19 -0.04 1.90 2.05 2js3A10 ARG 14 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.78 2js3A10 ARG 14 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 2js3A10 ARG 14 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 2js3A10 ARG 14 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2js3A10 ARG 14 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2js3A10 GLU 15 H -0.01 0.28 0.07 -0.55 8.60 8.40 2js3A10 GLU 15 HA -0.02 0.18 0.95 -0.75 4.29 4.65 2js3A10 GLU 15 HB2 -0.03 0.00 -0.08 -0.04 2.09 1.94 2js3A10 GLU 15 HB3 -0.06 0.04 0.18 -0.04 1.99 2.11 2js3A10 GLU 15 HG2 -0.06 -0.07 -0.03 -0.04 2.34 2.14 2js3A10 GLU 15 HG3 -0.06 -0.02 -0.13 -0.04 2.34 2.09 2js3A10 ASN 16 H -0.02 0.24 0.02 -0.55 8.53 8.23 2js3A10 ASN 16 HA -0.01 0.14 0.53 -0.75 4.76 4.67 2js3A10 ASN 16 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 2js3A10 ASN 16 HB3 -0.01 0.01 0.04 -0.04 2.79 2.80 2js3A10 ASN 16 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 2js3A10 ASN 16 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2js3A10 LEU 17 H -0.04 0.56 -0.52 -0.55 8.37 7.82 2js3A10 LEU 17 HA -0.01 0.14 0.80 -0.75 4.35 4.53 2js3A10 LEU 17 HB2 -0.04 0.04 -0.19 -0.04 1.64 1.41 2js3A10 LEU 17 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.40 2js3A10 LEU 17 HG -0.08 0.11 -0.24 -0.04 1.64 1.39 2js3A10 LEU 17 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2js3A10 LEU 17 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.82 2js3A10 TYR 18 H 0.06 0.14 0.08 -0.55 8.29 8.02 2js3A10 TYR 18 HA -0.31 0.23 0.80 -0.75 4.56 4.52 2js3A10 TYR 18 HB2 -0.06 0.03 -0.00 -0.04 3.06 2.99 2js3A10 TYR 18 HB3 -0.03 0.03 -0.09 -0.04 2.98 2.85 2js3A10 TYR 18 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.11 2js3A10 TYR 18 HE2 0.09 0.03 0.01 -0.04 6.85 6.95 2js3A10 PHE 19 H -0.98 0.17 0.07 -0.55 8.34 7.06 2js3A10 PHE 19 HA -0.13 -0.00 0.25 -0.75 4.62 3.98 2js3A10 PHE 19 HB2 -0.38 0.02 0.22 -0.04 3.15 2.97 2js3A10 PHE 19 HB3 -0.17 0.06 0.08 -0.04 3.06 2.99 2js3A10 PHE 19 HD2 -0.50 -0.00 0.03 -0.04 7.28 6.76 2js3A10 PHE 19 HE2 -0.14 -0.00 -0.02 -0.04 7.38 7.17 2js3A10 PHE 19 HZ -0.09 0.02 -0.01 -0.04 7.32 7.19 2js3A10 GLN 20 H 0.01 0.33 0.19 -0.55 8.47 8.45 2js3A10 GLN 20 HA 0.05 0.17 0.46 -0.75 4.36 4.29 2js3A10 GLN 20 HB2 0.04 -0.09 0.12 -0.04 2.15 2.18 2js3A10 GLN 20 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2js3A10 GLN 20 HG2 0.08 0.08 0.07 -0.04 2.40 2.58 2js3A10 GLN 20 HG3 0.12 -0.06 -0.54 -0.04 2.39 1.87 2js3A10 GLN 20 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 2js3A10 GLN 20 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 2js3A10 GLY 21 H 0.02 0.18 0.08 -0.55 8.43 8.15 2js3A10 GLY 21 HA2 0.01 0.22 0.87 -0.51 4.01 4.60 2js3A10 GLY 21 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 2js3A10 MET 22 H 0.02 0.35 -0.25 -0.55 8.47 8.04 2js3A10 MET 22 HA -0.04 0.09 0.32 -0.75 4.52 4.14 2js3A10 MET 22 HB2 0.06 0.06 -0.00 -0.04 2.15 2.22 2js3A10 MET 22 HB3 0.04 -0.00 -0.01 -0.04 2.03 2.01 2js3A10 MET 22 HG2 0.09 0.07 -0.07 -0.04 2.63 2.68 2js3A10 MET 22 HG3 -0.03 -0.21 -0.01 -0.04 2.56 2.27 2js3A10 MET 22 HE3 -0.48 0.08 -0.06 -0.04 2.10 1.60 2js3A10 THR 23 H -0.03 0.14 0.13 -0.55 8.28 7.98 2js3A10 THR 23 HA -0.01 0.23 0.40 -0.75 4.39 4.26 2js3A10 THR 23 HB -0.02 -0.13 0.04 -0.04 4.32 4.16 2js3A10 THR 23 HG23 -0.01 0.03 0.11 -0.04 1.22 1.31 2js3A10 ASP 24 H 0.00 0.02 -0.68 -0.55 8.40 7.19 2js3A10 ASP 24 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2js3A10 ASP 24 HB2 -0.00 0.07 -0.16 -0.04 2.71 2.58 2js3A10 ASP 24 HB3 -0.01 0.23 0.23 -0.04 2.70 3.12 2js3A10 THR 25 H -0.01 0.67 -0.58 -0.55 8.28 7.81 2js3A10 THR 25 HA -0.02 0.14 0.38 -0.75 4.39 4.14 2js3A10 THR 25 HB -0.02 -0.04 -0.04 -0.04 4.32 4.18 2js3A10 THR 25 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2js3A10 ALA 26 H -0.01 -0.01 -0.73 -0.55 8.40 7.11 2js3A10 ALA 26 HA -0.02 0.07 0.37 -0.75 4.34 4.01 2js3A10 ALA 26 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.36 2js3A10 ALA 27 H 0.00 0.59 -0.36 -0.55 8.40 8.09 2js3A10 ALA 27 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 2js3A10 ALA 27 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 2js3A10 GLU 28 H -0.04 0.38 -0.38 -0.55 8.60 8.02 2js3A10 GLU 28 HA -0.10 0.12 0.40 -0.75 4.29 3.96 2js3A10 GLU 28 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 2js3A10 GLU 28 HB3 -0.07 0.12 0.16 -0.04 1.99 2.17 2js3A10 GLU 28 HG2 -0.16 -0.01 -0.01 -0.04 2.34 2.12 2js3A10 GLU 28 HG3 -0.22 -0.02 -0.23 -0.04 2.34 1.82 2js3A10 ASP 29 H -0.04 0.25 -0.13 -0.55 8.40 7.93 2js3A10 ASP 29 HA -0.05 0.12 0.54 -0.75 4.63 4.49 2js3A10 ASP 29 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 2js3A10 ASP 29 HB3 -0.01 -0.00 0.10 -0.04 2.70 2.75 2js3A10 VAL 30 H 0.00 0.54 -0.09 -0.55 8.24 8.14 2js3A10 VAL 30 HA 0.03 0.03 0.49 -0.75 4.13 3.93 2js3A10 VAL 30 HB 0.02 0.07 0.07 -0.04 2.12 2.24 2js3A10 VAL 30 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2js3A10 VAL 30 HG23 0.14 0.07 -0.04 -0.04 0.95 1.07 2js3A10 ARG 31 H -0.02 0.61 -0.25 -0.55 8.46 8.25 2js3A10 ARG 31 HA -0.02 0.04 0.57 -0.75 4.34 4.18 2js3A10 ARG 31 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 2js3A10 ARG 31 HB3 -0.03 0.08 -0.09 -0.04 1.80 1.72 2js3A10 ARG 31 HG2 -0.07 0.14 0.20 -0.04 1.67 1.91 2js3A10 ARG 31 HG3 -0.05 -0.04 -0.18 -0.04 1.67 1.35 2js3A10 ARG 31 HD2 -0.04 0.02 0.00 -0.04 3.22 3.17 2js3A10 ARG 31 HD3 -0.06 0.05 -0.07 -0.04 3.22 3.11 2js3A10 LYS 32 H -0.03 0.28 -0.38 -0.55 8.42 7.74 2js3A10 LYS 32 HA -0.01 0.08 0.47 -0.75 4.32 4.11 2js3A10 LYS 32 HB2 -0.01 0.17 0.20 -0.04 1.87 2.19 2js3A10 LYS 32 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 2js3A10 LYS 32 HG2 -0.05 -0.04 -0.04 -0.04 1.46 1.29 2js3A10 LYS 32 HG3 -0.09 0.46 0.21 -0.04 1.46 1.99 2js3A10 LYS 32 HD2 -0.03 -0.15 0.08 -0.04 1.69 1.56 2js3A10 LYS 32 HD3 0.00 0.09 -0.21 -0.04 1.68 1.52 2js3A10 LYS 32 HE2 -0.19 -0.04 -0.08 -0.04 2.99 2.64 2js3A10 LYS 32 HE3 -0.17 -0.03 -0.33 -0.04 2.99 2.41 2js3A10 ILE 33 H -0.00 0.45 -0.12 -0.55 8.25 8.03 2js3A10 ILE 33 HA 0.00 0.06 0.48 -0.75 4.18 3.97 2js3A10 ILE 33 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 2js3A10 ILE 33 HG12 0.01 0.07 0.23 -0.04 1.49 1.76 2js3A10 ILE 33 HG13 0.01 0.07 -0.04 -0.04 1.21 1.21 2js3A10 ILE 33 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 2js3A10 ILE 33 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 2js3A10 ALA 34 H -0.00 0.39 -0.34 -0.55 8.40 7.90 2js3A10 ALA 34 HA -0.01 -0.01 0.52 -0.75 4.34 4.08 2js3A10 ALA 34 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 2js3A10 THR 35 H -0.00 0.49 -0.35 -0.55 8.28 7.86 2js3A10 THR 35 HA 0.01 0.05 0.60 -0.75 4.39 4.30 2js3A10 THR 35 HB 0.01 0.16 0.16 -0.04 4.32 4.61 2js3A10 THR 35 HG23 0.03 -0.02 0.02 -0.04 1.22 1.20 2js3A10 ALA 36 H 0.00 0.37 -0.22 -0.55 8.40 8.01 2js3A10 ALA 36 HA 0.01 0.06 0.46 -0.75 4.34 4.11 2js3A10 ALA 36 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 2js3A10 LEU 37 H 0.00 0.32 -0.56 -0.55 8.37 7.58 2js3A10 LEU 37 HA 0.00 0.01 0.49 -0.75 4.35 4.11 2js3A10 LEU 37 HB2 -0.01 0.22 0.12 -0.04 1.64 1.94 2js3A10 LEU 37 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 2js3A10 LEU 37 HG -0.01 0.18 0.25 -0.04 1.64 2.02 2js3A10 LEU 37 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2js3A10 LEU 37 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 2js3A10 LEU 38 H 0.01 0.34 -0.22 -0.55 8.37 7.95 2js3A10 LEU 38 HA 0.02 -0.03 0.47 -0.75 4.35 4.06 2js3A10 LEU 38 HB2 0.02 0.19 0.19 -0.04 1.64 2.00 2js3A10 LEU 38 HB3 0.03 0.03 0.06 -0.04 1.64 1.73 2js3A10 LEU 38 HG 0.01 -0.06 0.04 -0.04 1.64 1.59 2js3A10 LEU 38 HD13 -0.00 -0.04 0.05 -0.04 0.93 0.90 2js3A10 LEU 38 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2js3A10 LYS 39 H 0.02 0.24 -0.41 -0.55 8.42 7.71 2js3A10 LYS 39 HA 0.05 0.09 0.51 -0.75 4.32 4.21 2js3A10 LYS 39 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 2js3A10 LYS 39 HB3 0.02 0.07 0.07 -0.04 1.79 1.90 2js3A10 LYS 39 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 2js3A10 LYS 39 HG3 0.03 0.01 0.14 -0.04 1.46 1.60 2js3A10 LYS 39 HD2 0.03 0.02 0.00 -0.04 1.69 1.69 2js3A10 LYS 39 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 2js3A10 LYS 39 HE2 0.05 0.10 0.05 -0.04 2.99 3.15 2js3A10 LYS 39 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 2js3A10 THR 40 H 0.02 0.12 -0.53 -0.55 8.28 7.34 2js3A10 THR 40 HA 0.02 0.19 0.85 -0.75 4.39 4.71 2js3A10 THR 40 HB 0.01 -0.07 -0.02 -0.04 4.32 4.20 2js3A10 THR 40 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 2js3A10 ALA 41 H 0.02 0.64 0.28 -0.55 8.40 8.79 2js3A10 ALA 41 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2js3A10 ALA 41 HB3 0.01 -0.03 0.11 -0.04 1.41 1.45 2js3A10 ILE 42 H 0.04 0.17 -0.26 -0.55 8.25 7.65 2js3A10 ILE 42 HA 0.06 0.13 0.88 -0.75 4.18 4.50 2js3A10 ILE 42 HB 0.08 0.42 0.22 -0.04 1.89 2.57 2js3A10 ILE 42 HG12 0.03 -0.08 0.08 -0.04 1.49 1.47 2js3A10 ILE 42 HG13 0.05 0.01 0.06 -0.04 1.21 1.29 2js3A10 ILE 42 HG23 0.11 -0.03 -0.22 -0.04 0.93 0.76 2js3A10 ILE 42 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 2js3A10 GLU 43 H 0.06 0.68 0.24 -0.55 8.60 9.03 2js3A10 GLU 43 HA 0.05 0.18 0.93 -0.75 4.29 4.71 2js3A10 GLU 43 HB2 0.02 0.18 -0.23 -0.04 2.09 2.02 2js3A10 GLU 43 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2js3A10 GLU 43 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 2js3A10 GLU 43 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2js3A10 ILE 44 H -0.05 0.21 0.13 -0.55 8.25 7.99 2js3A10 ILE 44 HA -0.05 0.10 0.80 -0.75 4.18 4.27 2js3A10 ILE 44 HB -0.34 0.03 -0.04 -0.04 1.89 1.51 2js3A10 ILE 44 HG12 -0.35 0.01 -0.53 -0.04 1.49 0.58 2js3A10 ILE 44 HG13 -1.38 -0.01 -0.22 -0.04 1.21 -0.44 2js3A10 ILE 44 HG23 -0.64 0.01 0.08 -0.04 0.93 0.34 2js3A10 ILE 44 HD13 -0.58 -0.02 -0.37 -0.04 0.88 -0.13 2js3A10 VAL 45 H -0.04 0.72 0.40 -0.55 8.24 8.77 2js3A10 VAL 45 HA -0.08 0.14 0.98 -0.75 4.13 4.42 2js3A10 VAL 45 HB -0.01 0.01 0.03 -0.04 2.12 2.10 2js3A10 VAL 45 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.90 2js3A10 VAL 45 HG23 0.05 0.00 0.19 -0.04 0.95 1.15 2js3A10 SER 46 H -0.12 0.22 0.10 -0.55 8.46 8.10 2js3A10 SER 46 HA -0.20 0.01 0.59 -0.75 4.49 4.13 2js3A10 SER 46 HB2 -0.12 0.12 -0.02 -0.04 3.95 3.88 2js3A10 SER 46 HB3 -0.21 0.01 0.06 -0.04 3.93 3.75 2js3A10 GLU 47 H -0.14 0.32 -0.14 -0.55 8.60 8.10 2js3A10 GLU 47 HA -0.03 0.16 0.65 -0.75 4.29 4.31 2js3A10 GLU 47 HB2 -0.10 -0.19 0.05 -0.04 2.09 1.81 2js3A10 GLU 47 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 2js3A10 GLU 47 HG2 -0.19 0.03 -0.12 -0.04 2.34 2.03 2js3A10 GLU 47 HG3 -0.18 0.02 -0.05 -0.04 2.34 2.08 2js3A10 GLU 48 H -0.02 0.19 0.17 -0.55 8.60 8.39 2js3A10 GLU 48 HA -0.03 0.15 0.31 -0.75 4.29 3.97 2js3A10 GLU 48 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 2js3A10 GLU 48 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2js3A10 GLU 48 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 2js3A10 GLU 48 HG3 -0.02 0.03 0.07 -0.04 2.34 2.39 2js3A10 ASP 49 H -0.02 -0.02 -0.31 -0.55 8.40 7.50 2js3A10 ASP 49 HA -0.01 0.11 0.37 -0.75 4.63 4.34 2js3A10 ASP 49 HB2 -0.03 -0.09 -0.05 -0.04 2.71 2.50 2js3A10 ASP 49 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 2js3A10 GLY 50 H -0.04 0.34 -0.53 -0.55 8.43 7.64 2js3A10 GLY 50 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 2js3A10 GLY 50 HA3 -0.02 0.18 0.90 -0.51 4.01 4.56 2js3A10 GLY 51 H -0.07 -0.08 0.04 -0.55 8.43 7.78 2js3A10 GLY 51 HA2 -0.06 0.29 0.89 -0.51 4.01 4.62 2js3A10 GLY 51 HA3 -0.12 -0.03 0.33 -0.51 4.01 3.68 2js3A10 ALA 52 H -0.21 0.22 0.13 -0.55 8.40 7.99 2js3A10 ALA 52 HA -0.26 0.07 0.77 -0.75 4.34 4.17 2js3A10 ALA 52 HB3 -0.42 0.05 -0.17 -0.04 1.41 0.82 2js3A10 HIS 53 H -0.11 0.66 0.15 -0.55 8.41 8.56 2js3A10 HIS 53 HA 0.04 0.16 0.99 -0.75 4.63 5.07 2js3A10 HIS 53 HB2 -0.02 0.08 0.22 -0.04 3.26 3.49 2js3A10 HIS 53 HB3 0.01 0.02 -0.01 -0.04 3.20 3.18 2js3A10 HIS 53 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 2js3A10 HIS 53 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2js3A10 ASN 54 H 0.22 0.30 0.09 -0.55 8.53 8.59 2js3A10 ASN 54 HA 0.10 0.01 0.63 -0.75 4.76 4.74 2js3A10 ASN 54 HB2 0.62 -0.09 -0.03 -0.04 2.88 3.34 2js3A10 ASN 54 HB3 0.28 0.15 -0.10 -0.04 2.79 3.08 2js3A10 ASN 54 HD21 0.22 0.10 -0.16 -0.04 7.03 7.15 2js3A10 ASN 54 HD22 0.20 0.04 -0.17 -0.04 7.74 7.77 2js3A10 GLN 55 H 0.07 0.66 0.31 -0.55 8.47 8.96 2js3A10 GLN 55 HA 0.07 0.09 1.00 -0.75 4.36 4.76 2js3A10 GLN 55 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 2js3A10 GLN 55 HB3 0.03 0.05 -0.07 -0.04 2.02 1.99 2js3A10 GLN 55 HG2 0.02 -0.06 -0.20 -0.04 2.40 2.12 2js3A10 GLN 55 HG3 0.06 0.07 -0.18 -0.04 2.39 2.30 2js3A10 GLN 55 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 2js3A10 GLN 55 HE22 -0.10 -0.04 -0.09 -0.04 7.69 7.42 2js3A10 CYS 56 H 0.08 0.51 0.37 -0.55 8.50 8.92 2js3A10 CYS 56 HA 0.06 0.31 1.06 -0.75 4.58 5.25 2js3A10 CYS 56 HB2 0.10 -0.05 0.02 -0.04 2.97 3.00 2js3A10 CYS 56 HB3 0.10 0.01 0.05 -0.04 2.97 3.09 2js3A10 LYS 57 H 0.04 0.33 0.15 -0.55 8.42 8.38 2js3A10 LYS 57 HA 0.03 0.13 0.57 -0.75 4.32 4.30 2js3A10 LYS 57 HB2 0.02 0.18 0.16 -0.04 1.87 2.19 2js3A10 LYS 57 HB3 0.02 -0.06 0.25 -0.04 1.79 1.96 2js3A10 LYS 57 HG2 0.02 -0.05 0.07 -0.04 1.46 1.45 2js3A10 LYS 57 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2js3A10 LYS 57 HD2 0.01 0.08 0.04 -0.04 1.69 1.78 2js3A10 LYS 57 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2js3A10 LYS 57 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2js3A10 LYS 57 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2js3A10 LEU 58 H 0.02 0.20 0.11 -0.55 8.37 8.16 2js3A10 LEU 58 HA 0.02 0.06 0.42 -0.75 4.35 4.10 2js3A10 LEU 58 HB2 0.02 -0.02 -0.28 -0.04 1.64 1.31 2js3A10 LEU 58 HB3 0.05 0.04 0.23 -0.04 1.64 1.92 2js3A10 LEU 58 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2js3A10 LEU 58 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 2js3A10 LEU 58 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2js3A10 CYS 59 H 0.07 0.74 0.30 -0.55 8.50 9.06 2js3A10 CYS 59 HA 0.03 0.20 0.89 -0.75 4.58 4.94 2js3A10 CYS 59 HB2 0.03 0.03 0.07 -0.04 2.97 3.07 2js3A10 CYS 59 HB3 0.06 -0.10 0.01 -0.04 2.97 2.91 2js3A10 GLY 60 H 0.05 0.21 -0.13 -0.55 8.43 8.00 2js3A10 GLY 60 HA2 0.02 0.04 0.37 -0.51 4.01 3.92 2js3A10 GLY 60 HA3 0.01 0.09 0.56 -0.51 4.01 4.16 2js3A10 ALA 61 H 0.04 0.64 0.35 -0.55 8.40 8.89 2js3A10 ALA 61 HA -0.03 0.17 0.96 -0.75 4.34 4.68 2js3A10 ALA 61 HB3 -0.10 0.00 -0.02 -0.04 1.41 1.26 2js3A10 SER 62 H -0.03 0.15 0.18 -0.55 8.46 8.21 2js3A10 SER 62 HA 0.03 0.14 0.78 -0.75 4.49 4.69 2js3A10 SER 62 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.93 2js3A10 SER 62 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 2js3A10 VAL 63 H 0.09 0.61 0.29 -0.55 8.24 8.69 2js3A10 VAL 63 HA 0.07 0.13 0.88 -0.75 4.13 4.46 2js3A10 VAL 63 HB 0.12 0.19 0.05 -0.04 2.12 2.44 2js3A10 VAL 63 HG13 0.09 0.02 -0.05 -0.04 0.97 0.99 2js3A10 VAL 63 HG23 0.10 -0.04 -0.18 -0.04 0.95 0.79 2js3A10 PRO 64 HA 0.14 -0.00 0.55 -0.51 4.44 4.62 2js3A10 PRO 64 HB2 0.05 0.01 -0.02 -0.04 2.28 2.27 2js3A10 PRO 64 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 2js3A10 PRO 64 HG2 0.04 0.15 0.07 -0.04 2.03 2.26 2js3A10 PRO 64 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2js3A10 PRO 64 HD2 0.06 0.01 0.22 -0.04 3.68 3.93 2js3A10 PRO 64 HD3 0.06 0.18 0.15 -0.04 3.65 4.01 2js3A10 TRP 65 H 0.28 0.15 0.24 -0.55 7.97 8.10 2js3A10 TRP 65 HA 0.02 0.13 0.31 -0.75 4.62 4.32 2js3A10 TRP 65 HB2 0.01 -0.06 -0.04 -0.04 3.23 3.10 2js3A10 TRP 65 HB3 -0.00 -0.01 0.15 -0.04 3.23 3.32 2js3A10 TRP 65 HD1 -0.01 -0.01 -0.08 -0.04 7.22 7.08 2js3A10 TRP 65 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.08 2js3A10 TRP 65 HE3 0.02 -0.00 0.01 -0.04 7.59 7.57 2js3A10 TRP 65 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.36 2js3A10 TRP 65 HZ3 0.01 0.06 -0.03 -0.04 7.13 7.13 2js3A10 TRP 65 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 2js3A10 LEU 66 H 0.01 0.03 -0.16 -0.55 8.37 7.70 2js3A10 LEU 66 HA -0.58 0.17 0.36 -0.75 4.35 3.55 2js3A10 LEU 66 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 2js3A10 LEU 66 HB3 -0.15 0.03 0.17 -0.04 1.64 1.65 2js3A10 LEU 66 HG -0.29 0.04 -0.08 -0.04 1.64 1.28 2js3A10 LEU 66 HD13 0.15 -0.03 0.02 -0.04 0.93 1.02 2js3A10 LEU 66 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2js3A10 GLN 67 H -0.16 0.48 -0.87 -0.55 8.47 7.38 2js3A10 GLN 67 HA -0.09 0.13 0.70 -0.75 4.36 4.35 2js3A10 GLN 67 HB2 -0.02 -0.02 -0.31 -0.04 2.15 1.76 2js3A10 GLN 67 HB3 -0.00 0.01 -0.16 -0.04 2.02 1.82 2js3A10 GLN 67 HG2 -0.00 -0.07 -0.06 -0.04 2.40 2.23 2js3A10 GLN 67 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 2js3A10 GLN 67 HE21 0.02 0.22 -0.37 -0.04 6.97 6.80 2js3A10 GLN 67 HE22 0.02 0.70 0.20 -0.04 7.69 8.57 2js3A10 THR 68 H -0.04 0.15 0.07 -0.55 8.28 7.91 2js3A10 THR 68 HA -0.04 0.12 0.37 -0.75 4.39 4.08 2js3A10 THR 68 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 2js3A10 THR 68 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2js3A10 GLY 69 H 0.01 -0.04 -0.84 -0.55 8.43 7.02 2js3A10 GLY 69 HA2 0.05 0.02 0.28 -0.51 4.01 3.86 2js3A10 GLY 69 HA3 0.04 0.16 0.55 -0.51 4.01 4.26 2js3A10 ASP 70 H 0.06 0.16 0.13 -0.55 8.40 8.20 2js3A10 ASP 70 HA 0.03 0.30 0.66 -0.75 4.63 4.86 2js3A10 ASP 70 HB2 0.04 -0.02 0.15 -0.04 2.71 2.84 2js3A10 ASP 70 HB3 0.04 -0.09 0.10 -0.04 2.70 2.71 2js3A10 GLU 71 H 0.07 -0.01 -0.16 -0.55 8.60 7.95 2js3A10 GLU 71 HA 0.10 0.03 0.20 -0.75 4.29 3.87 2js3A10 GLU 71 HB2 0.04 0.19 -0.06 -0.04 2.09 2.22 2js3A10 GLU 71 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 2js3A10 GLU 71 HG2 0.05 -0.01 -0.46 -0.04 2.34 1.88 2js3A10 GLU 71 HG3 0.04 0.01 -0.14 -0.04 2.34 2.22 2js3A10 ILE 72 H 0.05 -0.09 -0.29 -0.55 8.25 7.38 2js3A10 ILE 72 HA -0.01 0.06 0.40 -0.75 4.18 3.88 2js3A10 ILE 72 HB -0.02 0.03 0.08 -0.04 1.89 1.93 2js3A10 ILE 72 HG12 -0.17 0.22 -0.11 -0.04 1.49 1.39 2js3A10 ILE 72 HG13 -0.06 -0.05 0.09 -0.04 1.21 1.15 2js3A10 ILE 72 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.66 2js3A10 ILE 72 HD13 -0.08 -0.01 0.05 -0.04 0.88 0.79 2js3A10 LYS 73 H -0.05 0.06 0.14 -0.55 8.42 8.02 2js3A10 LYS 73 HA 0.03 0.06 0.38 -0.75 4.32 4.02 2js3A10 LYS 73 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 2js3A10 LYS 73 HB3 -0.01 0.05 -0.00 -0.04 1.79 1.78 2js3A10 LYS 73 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 2js3A10 LYS 73 HG3 -0.00 -0.00 0.09 -0.04 1.46 1.50 2js3A10 LYS 73 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2js3A10 LYS 73 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2js3A10 LYS 73 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2js3A10 LYS 73 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2js3A10 HIS 74 H 0.11 0.15 0.16 -0.55 8.41 8.29 2js3A10 HIS 74 HA 0.00 0.20 0.77 -0.75 4.63 4.85 2js3A10 HIS 74 HB2 0.00 0.01 0.00 -0.04 3.26 3.24 2js3A10 HIS 74 HB3 0.00 -0.13 0.12 -0.04 3.20 3.15 2js3A10 HIS 74 HD2 0.01 -0.08 0.00 -0.04 6.97 6.86 2js3A10 HIS 74 HE1 0.02 -0.08 -0.11 -0.04 7.75 7.54 2js3A10 ALA 75 H 0.13 0.11 0.12 -0.55 8.40 8.21 2js3A10 ALA 75 HA 0.03 0.13 0.47 -0.75 4.34 4.22 2js3A10 ALA 75 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2js3A10 ASP 76 H 0.02 0.20 0.21 -0.55 8.40 8.28 2js3A10 ASP 76 HA 0.02 0.15 0.46 -0.75 4.63 4.50 2js3A10 ASP 76 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 2js3A10 ASP 76 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 2js3A10 ASP 77 H 0.01 -0.03 -0.44 -0.55 8.40 7.40 2js3A10 ASP 77 HA -0.00 0.17 0.47 -0.75 4.63 4.52 2js3A10 ASP 77 HB2 0.01 -0.02 0.03 -0.04 2.71 2.68 2js3A10 ASP 77 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 2js3A10 CYS 78 H 0.01 0.37 -0.57 -0.55 8.50 7.76 2js3A10 CYS 78 HA -0.00 0.17 0.54 -0.75 4.58 4.54 2js3A10 CYS 78 HB2 0.01 0.21 0.13 -0.04 2.97 3.28 2js3A10 CYS 78 HB3 -0.03 -0.11 0.03 -0.04 2.97 2.81 2js3A10 PRO 79 HA -0.03 0.11 0.37 -0.51 4.44 4.38 2js3A10 PRO 79 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 2js3A10 PRO 79 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2js3A10 PRO 79 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2js3A10 PRO 79 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 2js3A10 PRO 79 HD2 -0.02 0.05 0.22 -0.04 3.68 3.88 2js3A10 PRO 79 HD3 -0.01 0.36 0.38 -0.04 3.65 4.33 2js3A10 VAL 80 H -0.05 0.11 -0.48 -0.55 8.24 7.27 2js3A10 VAL 80 HA -0.06 0.07 0.33 -0.75 4.13 3.72 2js3A10 VAL 80 HB -0.17 0.04 -0.05 -0.04 2.12 1.89 2js3A10 VAL 80 HG13 -0.14 0.03 -0.06 -0.04 0.97 0.75 2js3A10 VAL 80 HG23 -0.11 0.00 -0.01 -0.04 0.95 0.80 2js3A10 VAL 81 H -0.04 0.39 -0.37 -0.55 8.24 7.67 2js3A10 VAL 81 HA -0.03 0.08 0.36 -0.75 4.13 3.80 2js3A10 VAL 81 HB -0.02 0.07 0.04 -0.04 2.12 2.18 2js3A10 VAL 81 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2js3A10 VAL 81 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 2js3A10 ILE 82 H -0.04 0.24 -0.25 -0.55 8.25 7.65 2js3A10 ILE 82 HA -0.04 0.05 0.42 -0.75 4.18 3.86 2js3A10 ILE 82 HB -0.05 0.16 0.16 -0.04 1.89 2.12 2js3A10 ILE 82 HG12 -0.03 0.01 0.06 -0.04 1.49 1.48 2js3A10 ILE 82 HG13 -0.04 0.00 0.03 -0.04 1.21 1.16 2js3A10 ILE 82 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.74 2js3A10 ILE 82 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 2js3A10 ALA 83 H -0.04 0.42 -0.10 -0.55 8.40 8.12 2js3A10 ALA 83 HA -0.04 0.00 0.36 -0.75 4.34 3.92 2js3A10 ALA 83 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2js3A10 LYS 84 H -0.03 0.44 -0.33 -0.55 8.42 7.95 2js3A10 LYS 84 HA -0.02 0.05 0.40 -0.75 4.32 4.00 2js3A10 LYS 84 HB2 -0.02 0.13 0.13 -0.04 1.87 2.07 2js3A10 LYS 84 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 2js3A10 LYS 84 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 2js3A10 LYS 84 HG3 -0.03 0.12 0.04 -0.04 1.46 1.54 2js3A10 LYS 84 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.48 2js3A10 LYS 84 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 2js3A10 LYS 84 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.79 2js3A10 LYS 84 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2js3A10 GLN 85 H -0.03 0.41 -0.19 -0.55 8.47 8.11 2js3A10 GLN 85 HA -0.04 0.06 0.45 -0.75 4.36 4.08 2js3A10 GLN 85 HB2 -0.04 0.18 0.21 -0.04 2.15 2.46 2js3A10 GLN 85 HB3 -0.04 -0.07 0.05 -0.04 2.02 1.92 2js3A10 GLN 85 HG2 -0.04 -0.05 0.06 -0.04 2.40 2.33 2js3A10 GLN 85 HG3 -0.03 0.37 0.15 -0.04 2.39 2.83 2js3A10 GLN 85 HE21 -0.03 0.05 -0.16 -0.04 6.97 6.79 2js3A10 GLN 85 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.50 2js3A10 ILE 86 H -0.04 0.45 -0.23 -0.55 8.25 7.89 2js3A10 ILE 86 HA -0.04 -0.01 0.37 -0.75 4.18 3.75 2js3A10 ILE 86 HB -0.03 0.19 0.13 -0.04 1.89 2.14 2js3A10 ILE 86 HG12 -0.05 -0.07 -0.00 -0.04 1.49 1.32 2js3A10 ILE 86 HG13 -0.05 0.28 0.07 -0.04 1.21 1.47 2js3A10 ILE 86 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 2js3A10 ILE 86 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 2js3A10 LEU 87 H -0.03 0.50 -0.09 -0.55 8.37 8.21 2js3A10 LEU 87 HA -0.03 0.02 0.36 -0.75 4.35 3.95 2js3A10 LEU 87 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 2js3A10 LEU 87 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 2js3A10 LEU 87 HG -0.02 0.10 0.21 -0.04 1.64 1.89 2js3A10 LEU 87 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.70 2js3A10 LEU 87 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.71 2js3A10 SER 88 H -0.03 0.25 -0.59 -0.55 8.46 7.54 2js3A10 SER 88 HA -0.04 0.06 0.57 -0.75 4.49 4.33 2js3A10 SER 88 HB2 -0.04 0.12 0.19 -0.04 3.95 4.18 2js3A10 SER 88 HB3 -0.04 -0.08 0.01 -0.04 3.93 3.78 2js3A10 SER 89 H -0.04 0.38 -0.12 -0.55 8.46 8.13 2js3A10 SER 89 HA -0.03 -0.04 0.28 -0.75 4.49 3.94 2js3A10 SER 89 HB2 -0.04 0.03 -0.20 -0.04 3.95 3.69 2js3A10 SER 89 HB3 -0.04 0.20 0.07 -0.04 3.93 4.12 2js3A10 ARG 90 H -0.04 0.20 -0.21 -0.55 8.46 7.86 2js3A10 ARG 90 HA -0.03 0.18 0.82 -0.75 4.34 4.56 2js3A10 ARG 90 HB2 -0.04 0.13 -0.30 -0.04 1.90 1.65 2js3A10 ARG 90 HB3 -0.04 -0.06 -0.18 -0.04 1.80 1.48 2js3A10 ARG 90 HG2 -0.03 0.09 -0.36 -0.04 1.67 1.32 2js3A10 ARG 90 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.57 2js3A10 ARG 90 HD2 -0.03 -0.03 -0.11 -0.04 3.22 3.01 2js3A10 ARG 90 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2js3A10 PRO 91 HA -0.06 -0.06 0.50 -0.51 4.44 4.31 2js3A10 PRO 91 HB2 -0.05 0.08 0.16 -0.04 2.28 2.43 2js3A10 PRO 91 HB3 -0.05 0.00 0.11 -0.04 2.02 2.04 2js3A10 PRO 91 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2js3A10 PRO 91 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 2js3A10 PRO 91 HD2 -0.03 0.12 0.18 -0.04 3.68 3.92 2js3A10 PRO 91 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 2js3A10 LYS 92 H -0.09 0.10 0.28 -0.55 8.42 8.15 2js3A10 LYS 92 HA -0.16 0.19 0.53 -0.75 4.32 4.13 2js3A10 LYS 92 HB2 -0.07 0.12 0.08 -0.04 1.87 1.96 2js3A10 LYS 92 HB3 -0.08 -0.07 0.08 -0.04 1.79 1.67 2js3A10 LYS 92 HG2 -0.07 -0.05 -0.02 -0.04 1.46 1.28 2js3A10 LYS 92 HG3 -0.04 0.04 0.04 -0.04 1.46 1.45 2js3A10 LYS 92 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 2js3A10 LYS 92 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.55 2js3A10 LYS 92 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2js3A10 LYS 92 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.92 2js3A10 LEU 93 H -0.16 -0.03 -0.08 -0.55 8.37 7.56 2js3A10 LEU 93 HA -0.18 0.10 0.56 -0.75 4.35 4.07 2js3A10 LEU 93 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.45 2js3A10 LEU 93 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.53 2js3A10 LEU 93 HG -0.05 -0.00 -0.03 -0.04 1.64 1.52 2js3A10 LEU 93 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 2js3A10 LEU 93 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.59 2js3A10 HIS 94 H -0.04 0.05 0.01 -0.55 8.41 7.89 2js3A10 HIS 94 HA -0.01 0.26 0.88 -0.75 4.63 5.01 2js3A10 HIS 94 HB2 -0.00 -0.14 0.16 -0.04 3.26 3.24 2js3A10 HIS 94 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 2js3A10 HIS 94 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.84 2js3A10 HIS 94 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.65 2js3A10 ALA 95 H 0.14 0.19 0.05 -0.55 8.40 8.23 2js3A10 ALA 95 HA 0.03 0.16 0.91 -0.75 4.34 4.70 2js3A10 ALA 95 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2js3A10 VAL 96 H 0.01 0.18 -0.08 -0.55 8.24 7.81 2js3A10 VAL 96 HA 0.01 0.25 0.69 -0.75 4.13 4.34 2js3A10 VAL 96 HB -0.00 0.03 0.03 -0.04 2.12 2.14 2js3A10 VAL 96 HG13 -0.00 0.02 0.02 -0.04 0.97 0.97 2js3A10 VAL 96 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77