============================================================================= 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 15.837 -4.206 -12.145 -99.200 -91.000 HIS 6 0.900 9.529 -1.630 -7.106 -99.200 -91.000 HIS 7 0.900 17.716 -1.198 -7.163 -99.200 -91.000 HIS 8 0.900 14.503 -0.242 -0.517 -99.200 -91.000 HIS 9 0.900 15.463 -9.201 -1.200 -99.200 -91.000 HIS 10 0.900 11.011 -7.080 5.412 -99.200 -91.000 TYR 18 0.840 3.643 -6.770 13.184 -99.200 -91.000 PHE 19 1.000 -0.641 -4.132 12.013 -99.200 -91.000 HIS 53 0.900 -8.301 11.681 -20.398 -99.200 -91.000 TRP 65 1.040 -0.325 13.496 -20.049 -99.200 -91.000 TRP6 65 1.020 -1.345 15.534 -20.654 -99.200 -91.000 HIS 74 0.900 -9.006 13.875 -0.338 -99.200 -91.000 HIS 94 0.900 0.022 26.205 7.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js3A11 MET 1 HA 0.02 -0.06 0.20 -0.75 4.52 3.94 2js3A11 MET 1 HB2 0.04 0.05 0.10 -0.04 2.15 2.29 2js3A11 MET 1 HB3 0.04 -0.09 0.11 -0.04 2.03 2.05 2js3A11 MET 1 HG2 0.06 -0.06 -0.01 -0.04 2.63 2.58 2js3A11 MET 1 HG3 0.04 0.01 -0.19 -0.04 2.56 2.38 2js3A11 MET 1 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 2js3A11 GLY 2 H 0.03 0.14 0.13 -0.55 8.43 8.18 2js3A11 GLY 2 HA2 0.02 0.00 0.60 -0.51 4.01 4.12 2js3A11 GLY 2 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2js3A11 SER 3 H 0.01 0.09 0.21 -0.55 8.46 8.22 2js3A11 SER 3 HA 0.02 0.23 0.88 -0.75 4.49 4.86 2js3A11 SER 3 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 2js3A11 SER 3 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.90 2js3A11 SER 4 H 0.03 0.25 0.12 -0.55 8.46 8.31 2js3A11 SER 4 HA 0.04 0.09 0.89 -0.75 4.49 4.76 2js3A11 SER 4 HB2 0.13 0.09 -0.21 -0.04 3.95 3.92 2js3A11 SER 4 HB3 0.10 0.02 0.04 -0.04 3.93 4.05 2js3A11 HIS 5 H -0.00 0.03 0.12 -0.55 8.41 8.01 2js3A11 HIS 5 HA 0.00 0.25 0.87 -0.75 4.63 5.00 2js3A11 HIS 5 HB2 -0.07 0.02 -0.07 -0.04 3.26 3.10 2js3A11 HIS 5 HB3 -0.18 -0.10 0.05 -0.04 3.20 2.93 2js3A11 HIS 5 HD2 -0.00 0.05 0.09 -0.04 6.97 7.06 2js3A11 HIS 5 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 2js3A11 HIS 6 H -0.22 -0.00 0.11 -0.55 8.41 7.75 2js3A11 HIS 6 HA -0.11 -0.01 0.35 -0.75 4.63 4.11 2js3A11 HIS 6 HB2 -0.01 0.12 -0.41 -0.04 3.26 2.92 2js3A11 HIS 6 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.11 2js3A11 HIS 6 HD2 0.00 0.02 -0.06 -0.04 6.97 6.89 2js3A11 HIS 6 HE1 -0.00 0.08 -0.04 -0.04 7.75 7.75 2js3A11 HIS 7 H -0.28 0.14 0.00 -0.55 8.41 7.72 2js3A11 HIS 7 HA -0.08 0.19 0.93 -0.75 4.63 4.91 2js3A11 HIS 7 HB2 -0.10 0.01 0.11 -0.04 3.26 3.25 2js3A11 HIS 7 HB3 -0.20 0.06 0.02 -0.04 3.20 3.04 2js3A11 HIS 7 HD2 -0.11 0.03 -0.03 -0.04 6.97 6.81 2js3A11 HIS 7 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 2js3A11 HIS 8 H 0.17 0.19 -0.10 -0.55 8.41 8.12 2js3A11 HIS 8 HA 0.13 0.10 0.50 -0.75 4.63 4.61 2js3A11 HIS 8 HB2 0.16 -0.01 -0.51 -0.04 3.26 2.86 2js3A11 HIS 8 HB3 0.15 -0.00 0.01 -0.04 3.20 3.31 2js3A11 HIS 8 HD2 0.10 0.02 0.03 -0.04 6.97 7.08 2js3A11 HIS 8 HE1 0.05 -0.01 0.02 -0.04 7.75 7.77 2js3A11 HIS 9 H 0.24 0.04 0.09 -0.55 8.41 8.23 2js3A11 HIS 9 HA 0.11 0.12 0.33 -0.75 4.63 4.43 2js3A11 HIS 9 HB2 0.05 0.03 0.16 -0.04 3.26 3.46 2js3A11 HIS 9 HB3 0.06 0.02 0.12 -0.04 3.20 3.35 2js3A11 HIS 9 HD2 0.01 -0.06 -0.09 -0.04 6.97 6.79 2js3A11 HIS 9 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.65 2js3A11 HIS 10 H 0.09 0.22 0.20 -0.55 8.41 8.37 2js3A11 HIS 10 HA -0.12 0.12 0.75 -0.75 4.63 4.62 2js3A11 HIS 10 HB2 0.03 0.06 -0.15 -0.04 3.26 3.16 2js3A11 HIS 10 HB3 -0.01 0.04 0.01 -0.04 3.20 3.19 2js3A11 HIS 10 HD2 0.02 0.04 0.04 -0.04 6.97 7.02 2js3A11 HIS 10 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.59 2js3A11 SER 11 H -0.83 0.08 0.13 -0.55 8.46 7.30 2js3A11 SER 11 HA -0.16 0.08 0.61 -0.75 4.49 4.27 2js3A11 SER 11 HB2 -0.12 0.12 0.08 -0.04 3.95 3.99 2js3A11 SER 11 HB3 -0.22 0.00 0.11 -0.04 3.93 3.78 2js3A11 SER 12 H -0.03 0.08 0.18 -0.55 8.46 8.15 2js3A11 SER 12 HA 0.06 0.19 0.76 -0.75 4.49 4.75 2js3A11 SER 12 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2js3A11 SER 12 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2js3A11 GLY 13 H 0.04 0.29 0.21 -0.55 8.43 8.42 2js3A11 GLY 13 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2js3A11 GLY 13 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 2js3A11 ARG 14 H 0.02 0.20 0.04 -0.55 8.46 8.17 2js3A11 ARG 14 HA 0.08 0.08 0.61 -0.75 4.34 4.35 2js3A11 ARG 14 HB2 0.04 0.07 -0.27 -0.04 1.90 1.69 2js3A11 ARG 14 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 2js3A11 ARG 14 HG2 0.06 0.05 -0.10 -0.04 1.67 1.65 2js3A11 ARG 14 HG3 0.05 0.03 0.06 -0.04 1.67 1.77 2js3A11 ARG 14 HD2 0.03 0.00 -0.04 -0.04 3.22 3.18 2js3A11 ARG 14 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2js3A11 GLU 15 H 0.15 0.20 0.14 -0.55 8.60 8.54 2js3A11 GLU 15 HA 0.06 0.19 0.90 -0.75 4.29 4.69 2js3A11 GLU 15 HB2 0.10 0.01 0.02 -0.04 2.09 2.18 2js3A11 GLU 15 HB3 0.07 -0.00 0.14 -0.04 1.99 2.15 2js3A11 GLU 15 HG2 -0.03 -0.15 -0.37 -0.04 2.34 1.75 2js3A11 GLU 15 HG3 -0.12 0.02 -0.05 -0.04 2.34 2.15 2js3A11 ASN 16 H 0.09 0.10 0.12 -0.55 8.53 8.30 2js3A11 ASN 16 HA 0.09 0.10 0.56 -0.75 4.76 4.77 2js3A11 ASN 16 HB2 0.06 0.03 0.11 -0.04 2.88 3.04 2js3A11 ASN 16 HB3 0.08 0.01 0.05 -0.04 2.79 2.88 2js3A11 ASN 16 HD21 0.08 -0.01 -0.28 -0.04 7.03 6.78 2js3A11 ASN 16 HD22 0.06 0.03 -0.03 -0.04 7.74 7.76 2js3A11 LEU 17 H 0.10 0.13 0.12 -0.55 8.37 8.18 2js3A11 LEU 17 HA 0.25 0.04 0.38 -0.75 4.35 4.27 2js3A11 LEU 17 HB2 0.09 0.03 0.20 -0.04 1.64 1.91 2js3A11 LEU 17 HB3 0.18 -0.02 0.07 -0.04 1.64 1.84 2js3A11 LEU 17 HG 0.06 -0.02 0.14 -0.04 1.64 1.77 2js3A11 LEU 17 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2js3A11 LEU 17 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 2js3A11 TYR 18 H -0.43 0.24 0.25 -0.55 8.29 7.80 2js3A11 TYR 18 HA -0.01 0.18 0.81 -0.75 4.56 4.79 2js3A11 TYR 18 HB2 -0.10 -0.00 0.23 -0.04 3.06 3.15 2js3A11 TYR 18 HB3 -0.06 0.07 0.08 -0.04 2.98 3.02 2js3A11 TYR 18 HD2 -0.17 0.18 -0.00 -0.04 7.15 7.12 2js3A11 TYR 18 HE2 -0.19 -0.04 -0.05 -0.04 6.85 6.54 2js3A11 PHE 19 H 0.12 0.08 -0.57 -0.55 8.34 7.41 2js3A11 PHE 19 HA -0.11 0.13 0.29 -0.75 4.62 4.18 2js3A11 PHE 19 HB2 -0.10 0.02 -0.01 -0.04 3.15 3.01 2js3A11 PHE 19 HB3 -0.09 0.06 0.10 -0.04 3.06 3.09 2js3A11 PHE 19 HD2 -0.19 -0.05 0.00 -0.04 7.28 7.01 2js3A11 PHE 19 HE2 -0.21 0.03 -0.02 -0.04 7.38 7.13 2js3A11 PHE 19 HZ -0.19 0.03 -0.03 -0.04 7.32 7.10 2js3A11 GLN 20 H 0.07 0.07 -0.99 -0.55 8.47 7.07 2js3A11 GLN 20 HA 0.06 0.09 0.51 -0.75 4.36 4.26 2js3A11 GLN 20 HB2 0.05 -0.00 0.02 -0.04 2.15 2.19 2js3A11 GLN 20 HB3 0.05 -0.00 0.05 -0.04 2.02 2.07 2js3A11 GLN 20 HG2 0.03 0.02 -0.16 -0.04 2.40 2.25 2js3A11 GLN 20 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 2js3A11 GLN 20 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2js3A11 GLN 20 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 2js3A11 GLY 21 H 0.05 0.26 0.03 -0.55 8.43 8.22 2js3A11 GLY 21 HA2 0.03 0.14 0.60 -0.51 4.01 4.27 2js3A11 GLY 21 HA3 0.03 0.02 0.30 -0.51 4.01 3.84 2js3A11 MET 22 H 0.02 0.17 0.12 -0.55 8.47 8.23 2js3A11 MET 22 HA 0.03 0.23 0.94 -0.75 4.52 4.96 2js3A11 MET 22 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 2js3A11 MET 22 HB3 0.02 -0.13 0.13 -0.04 2.03 2.01 2js3A11 MET 22 HG2 0.02 0.01 -0.31 -0.04 2.63 2.31 2js3A11 MET 22 HG3 0.02 0.03 -0.09 -0.04 2.56 2.49 2js3A11 MET 22 HE3 -0.47 -0.02 -0.13 -0.04 2.10 1.44 2js3A11 THR 23 H 0.02 0.13 0.18 -0.55 8.28 8.06 2js3A11 THR 23 HA 0.01 0.24 0.65 -0.75 4.39 4.54 2js3A11 THR 23 HB 0.00 0.21 -0.27 -0.04 4.32 4.22 2js3A11 THR 23 HG23 -0.00 -0.04 -0.09 -0.04 1.22 1.05 2js3A11 ASP 24 H 0.01 0.22 0.16 -0.55 8.40 8.24 2js3A11 ASP 24 HA 0.01 0.14 0.36 -0.75 4.63 4.40 2js3A11 ASP 24 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 2js3A11 ASP 24 HB3 0.01 -0.06 0.21 -0.04 2.70 2.81 2js3A11 THR 25 H 0.01 0.13 -0.02 -0.55 8.28 7.85 2js3A11 THR 25 HA 0.04 0.13 0.30 -0.75 4.39 4.11 2js3A11 THR 25 HB 0.02 0.02 0.03 -0.04 4.32 4.35 2js3A11 THR 25 HG23 0.10 0.02 0.04 -0.04 1.22 1.35 2js3A11 ALA 26 H 0.01 0.08 -0.46 -0.55 8.40 7.48 2js3A11 ALA 26 HA 0.00 0.09 0.40 -0.75 4.34 4.07 2js3A11 ALA 26 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2js3A11 ALA 27 H 0.01 0.44 -0.10 -0.55 8.40 8.21 2js3A11 ALA 27 HA 0.01 0.04 0.39 -0.75 4.34 4.03 2js3A11 ALA 27 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 2js3A11 GLU 28 H 0.01 0.20 -0.43 -0.55 8.60 7.83 2js3A11 GLU 28 HA 0.02 0.10 0.37 -0.75 4.29 4.03 2js3A11 GLU 28 HB2 0.05 0.00 0.13 -0.04 2.09 2.23 2js3A11 GLU 28 HB3 0.05 0.07 0.14 -0.04 1.99 2.20 2js3A11 GLU 28 HG2 0.09 0.01 0.04 -0.04 2.34 2.44 2js3A11 GLU 28 HG3 0.13 -0.02 0.01 -0.04 2.34 2.42 2js3A11 ASP 29 H -0.03 0.39 -0.04 -0.55 8.40 8.17 2js3A11 ASP 29 HA -0.07 0.08 0.42 -0.75 4.63 4.31 2js3A11 ASP 29 HB2 -0.11 0.07 0.15 -0.04 2.71 2.77 2js3A11 ASP 29 HB3 -0.14 -0.01 0.02 -0.04 2.70 2.53 2js3A11 VAL 30 H -0.01 0.39 -0.22 -0.55 8.24 7.84 2js3A11 VAL 30 HA 0.00 0.02 0.50 -0.75 4.13 3.90 2js3A11 VAL 30 HB 0.01 0.10 0.11 -0.04 2.12 2.30 2js3A11 VAL 30 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2js3A11 VAL 30 HG23 0.03 0.06 0.04 -0.04 0.95 1.04 2js3A11 ARG 31 H -0.01 0.62 -0.14 -0.55 8.46 8.39 2js3A11 ARG 31 HA -0.01 0.00 0.41 -0.75 4.34 3.99 2js3A11 ARG 31 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 2js3A11 ARG 31 HB3 -0.01 0.11 0.19 -0.04 1.80 2.05 2js3A11 ARG 31 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 2js3A11 ARG 31 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 2js3A11 ARG 31 HD2 -0.04 -0.04 -0.44 -0.04 3.22 2.65 2js3A11 ARG 31 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2js3A11 LYS 32 H -0.03 0.43 -0.34 -0.55 8.42 7.92 2js3A11 LYS 32 HA -0.05 0.03 0.40 -0.75 4.32 3.95 2js3A11 LYS 32 HB2 -0.04 0.09 0.12 -0.04 1.87 2.01 2js3A11 LYS 32 HB3 -0.03 0.13 0.24 -0.04 1.79 2.09 2js3A11 LYS 32 HG2 -0.03 -0.05 -0.18 -0.04 1.46 1.15 2js3A11 LYS 32 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.40 2js3A11 LYS 32 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 2js3A11 LYS 32 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.62 2js3A11 LYS 32 HE2 0.19 0.01 -0.10 -0.04 2.99 3.05 2js3A11 LYS 32 HE3 0.14 0.06 0.01 -0.04 2.99 3.16 2js3A11 ILE 33 H -0.02 0.64 0.00 -0.55 8.25 8.32 2js3A11 ILE 33 HA -0.03 0.03 0.40 -0.75 4.18 3.83 2js3A11 ILE 33 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 2js3A11 ILE 33 HG12 -0.01 0.23 0.30 -0.04 1.49 1.96 2js3A11 ILE 33 HG13 -0.00 0.04 0.03 -0.04 1.21 1.23 2js3A11 ILE 33 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 2js3A11 ILE 33 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2js3A11 ALA 34 H -0.01 0.63 -0.19 -0.55 8.40 8.28 2js3A11 ALA 34 HA -0.01 -0.04 0.38 -0.75 4.34 3.93 2js3A11 ALA 34 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 2js3A11 THR 35 H -0.01 0.50 -0.28 -0.55 8.28 7.94 2js3A11 THR 35 HA 0.01 0.04 0.45 -0.75 4.39 4.13 2js3A11 THR 35 HB 0.02 0.12 0.14 -0.04 4.32 4.55 2js3A11 THR 35 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.18 2js3A11 ALA 36 H -0.00 0.35 -0.27 -0.55 8.40 7.93 2js3A11 ALA 36 HA 0.02 0.05 0.38 -0.75 4.34 4.03 2js3A11 ALA 36 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2js3A11 LEU 37 H -0.01 0.70 0.01 -0.55 8.37 8.53 2js3A11 LEU 37 HA -0.00 0.04 0.37 -0.75 4.35 4.00 2js3A11 LEU 37 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2js3A11 LEU 37 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 2js3A11 LEU 37 HG -0.00 0.18 0.18 -0.04 1.64 1.95 2js3A11 LEU 37 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2js3A11 LEU 37 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2js3A11 LEU 38 H 0.00 0.40 -0.41 -0.55 8.37 7.82 2js3A11 LEU 38 HA 0.01 -0.04 0.43 -0.75 4.35 3.99 2js3A11 LEU 38 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 2js3A11 LEU 38 HB3 0.01 0.13 0.17 -0.04 1.64 1.91 2js3A11 LEU 38 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 2js3A11 LEU 38 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2js3A11 LEU 38 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2js3A11 LYS 39 H 0.02 0.53 -0.10 -0.55 8.42 8.31 2js3A11 LYS 39 HA 0.02 0.11 0.39 -0.75 4.32 4.09 2js3A11 LYS 39 HB2 0.04 0.04 0.16 -0.04 1.87 2.07 2js3A11 LYS 39 HB3 0.05 0.05 0.09 -0.04 1.79 1.93 2js3A11 LYS 39 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 2js3A11 LYS 39 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 2js3A11 LYS 39 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 2js3A11 LYS 39 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 2js3A11 LYS 39 HE2 0.03 0.21 0.28 -0.04 2.99 3.47 2js3A11 LYS 39 HE3 0.02 -0.05 0.09 -0.04 2.99 3.01 2js3A11 THR 40 H 0.02 0.19 -0.62 -0.55 8.28 7.32 2js3A11 THR 40 HA 0.02 0.17 0.70 -0.75 4.39 4.52 2js3A11 THR 40 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 2js3A11 THR 40 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 2js3A11 ALA 41 H 0.01 0.43 -0.05 -0.55 8.40 8.24 2js3A11 ALA 41 HA 0.01 0.09 0.70 -0.75 4.34 4.40 2js3A11 ALA 41 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2js3A11 ILE 42 H 0.02 0.42 -0.24 -0.55 8.25 7.90 2js3A11 ILE 42 HA 0.03 0.05 0.88 -0.75 4.18 4.38 2js3A11 ILE 42 HB 0.02 0.14 0.16 -0.04 1.89 2.17 2js3A11 ILE 42 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.35 2js3A11 ILE 42 HG13 0.01 0.04 -0.00 -0.04 1.21 1.22 2js3A11 ILE 42 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 2js3A11 ILE 42 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 2js3A11 GLU 43 H 0.04 0.29 0.02 -0.55 8.60 8.41 2js3A11 GLU 43 HA 0.05 0.13 0.67 -0.75 4.29 4.39 2js3A11 GLU 43 HB2 0.03 0.20 -0.18 -0.04 2.09 2.10 2js3A11 GLU 43 HB3 0.03 -0.03 -0.08 -0.04 1.99 1.87 2js3A11 GLU 43 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 2js3A11 GLU 43 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 2js3A11 ILE 44 H 0.07 0.17 0.12 -0.55 8.25 8.06 2js3A11 ILE 44 HA 0.10 0.21 0.86 -0.75 4.18 4.60 2js3A11 ILE 44 HB 0.13 -0.02 -0.15 -0.04 1.89 1.81 2js3A11 ILE 44 HG12 0.09 0.02 0.12 -0.04 1.49 1.68 2js3A11 ILE 44 HG13 0.07 0.06 0.09 -0.04 1.21 1.38 2js3A11 ILE 44 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.98 2js3A11 ILE 44 HD13 0.17 -0.01 -0.04 -0.04 0.88 0.96 2js3A11 VAL 45 H 0.08 0.62 0.43 -0.55 8.24 8.83 2js3A11 VAL 45 HA 0.03 0.15 0.77 -0.75 4.13 4.33 2js3A11 VAL 45 HB 0.03 0.02 0.06 -0.04 2.12 2.19 2js3A11 VAL 45 HG13 0.03 0.03 0.03 -0.04 0.97 1.02 2js3A11 VAL 45 HG23 0.07 0.02 0.11 -0.04 0.95 1.10 2js3A11 SER 46 H 0.01 0.16 0.20 -0.55 8.46 8.29 2js3A11 SER 46 HA -0.04 0.15 0.68 -0.75 4.49 4.53 2js3A11 SER 46 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.92 2js3A11 SER 46 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 2js3A11 GLU 47 H -0.08 0.73 0.30 -0.55 8.60 9.01 2js3A11 GLU 47 HA -0.00 0.18 0.87 -0.75 4.29 4.58 2js3A11 GLU 47 HB2 -0.10 -0.12 -0.06 -0.04 2.09 1.76 2js3A11 GLU 47 HB3 -0.02 -0.08 -0.00 -0.04 1.99 1.84 2js3A11 GLU 47 HG2 0.05 0.05 -0.24 -0.04 2.34 2.16 2js3A11 GLU 47 HG3 0.09 0.01 -0.17 -0.04 2.34 2.24 2js3A11 GLU 48 H -0.01 0.23 0.16 -0.55 8.60 8.43 2js3A11 GLU 48 HA -0.02 0.15 0.42 -0.75 4.29 4.08 2js3A11 GLU 48 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2js3A11 GLU 48 HB3 -0.02 0.05 0.08 -0.04 1.99 2.06 2js3A11 GLU 48 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2js3A11 GLU 48 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 2js3A11 ASP 49 H -0.03 -0.03 -0.31 -0.55 8.40 7.49 2js3A11 ASP 49 HA -0.03 0.10 0.42 -0.75 4.63 4.37 2js3A11 ASP 49 HB2 -0.02 -0.00 0.04 -0.04 2.71 2.68 2js3A11 ASP 49 HB3 -0.05 -0.09 -0.07 -0.04 2.70 2.44 2js3A11 GLY 50 H -0.07 0.27 -0.46 -0.55 8.43 7.63 2js3A11 GLY 50 HA2 -0.07 0.06 0.26 -0.51 4.01 3.75 2js3A11 GLY 50 HA3 -0.07 0.19 0.91 -0.51 4.01 4.54 2js3A11 GLY 51 H -0.13 0.16 0.18 -0.55 8.43 8.08 2js3A11 GLY 51 HA2 -0.34 0.21 0.66 -0.51 4.01 4.03 2js3A11 GLY 51 HA3 -0.38 -0.00 0.31 -0.51 4.01 3.43 2js3A11 ALA 52 H -0.75 0.26 0.21 -0.55 8.40 7.57 2js3A11 ALA 52 HA -0.16 0.22 0.83 -0.75 4.34 4.48 2js3A11 ALA 52 HB3 -0.23 0.02 -0.14 -0.04 1.41 1.01 2js3A11 HIS 53 H 0.05 0.69 0.29 -0.55 8.41 8.90 2js3A11 HIS 53 HA 0.09 0.14 0.97 -0.75 4.63 5.08 2js3A11 HIS 53 HB2 0.00 0.01 0.07 -0.04 3.26 3.31 2js3A11 HIS 53 HB3 0.04 0.04 -0.10 -0.04 3.20 3.14 2js3A11 HIS 53 HD2 0.06 0.02 -0.04 -0.04 6.97 6.96 2js3A11 HIS 53 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.57 2js3A11 ASN 54 H 0.24 0.35 0.13 -0.55 8.53 8.71 2js3A11 ASN 54 HA 0.12 0.20 0.85 -0.75 4.76 5.18 2js3A11 ASN 54 HB2 0.17 -0.19 -0.07 -0.04 2.88 2.75 2js3A11 ASN 54 HB3 0.12 0.12 -0.02 -0.04 2.79 2.98 2js3A11 ASN 54 HD21 0.05 -0.01 -0.20 -0.04 7.03 6.83 2js3A11 ASN 54 HD22 0.04 0.11 -0.27 -0.04 7.74 7.58 2js3A11 GLN 55 H 0.08 0.45 0.20 -0.55 8.47 8.66 2js3A11 GLN 55 HA 0.06 0.20 1.06 -0.75 4.36 4.93 2js3A11 GLN 55 HB2 0.04 -0.08 -0.19 -0.04 2.15 1.88 2js3A11 GLN 55 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2js3A11 GLN 55 HG2 0.02 0.01 -0.39 -0.04 2.40 1.99 2js3A11 GLN 55 HG3 0.01 0.09 -0.34 -0.04 2.39 2.12 2js3A11 GLN 55 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.81 2js3A11 GLN 55 HE22 -0.01 0.25 -0.03 -0.04 7.69 7.85 2js3A11 CYS 56 H 0.04 0.55 0.22 -0.55 8.50 8.76 2js3A11 CYS 56 HA 0.03 0.29 0.67 -0.75 4.58 4.81 2js3A11 CYS 56 HB2 0.02 -0.09 0.08 -0.04 2.97 2.94 2js3A11 CYS 56 HB3 0.03 0.11 0.09 -0.04 2.97 3.16 2js3A11 LYS 57 H 0.02 0.71 0.43 -0.55 8.42 9.02 2js3A11 LYS 57 HA 0.01 0.09 0.42 -0.75 4.32 4.09 2js3A11 LYS 57 HB2 0.01 0.06 0.24 -0.04 1.87 2.14 2js3A11 LYS 57 HB3 0.01 -0.04 0.21 -0.04 1.79 1.93 2js3A11 LYS 57 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2js3A11 LYS 57 HG3 0.02 0.15 0.13 -0.04 1.46 1.71 2js3A11 LYS 57 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 2js3A11 LYS 57 HD3 0.02 0.14 0.11 -0.04 1.68 1.91 2js3A11 LYS 57 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 2js3A11 LYS 57 HE3 0.01 -0.05 0.06 -0.04 2.99 2.98 2js3A11 LEU 58 H 0.02 -0.03 -0.69 -0.55 8.37 7.11 2js3A11 LEU 58 HA 0.01 0.26 0.74 -0.75 4.35 4.60 2js3A11 LEU 58 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2js3A11 LEU 58 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 2js3A11 LEU 58 HG 0.01 -0.01 0.13 -0.04 1.64 1.73 2js3A11 LEU 58 HD13 0.00 0.04 0.04 -0.04 0.93 0.97 2js3A11 LEU 58 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2js3A11 CYS 59 H 0.02 0.08 -0.06 -0.55 8.50 7.99 2js3A11 CYS 59 HA 0.01 0.20 0.73 -0.75 4.58 4.78 2js3A11 CYS 59 HB2 0.03 -0.07 0.04 -0.04 2.97 2.92 2js3A11 CYS 59 HB3 0.02 0.05 0.08 -0.04 2.97 3.08 2js3A11 GLY 60 H 0.02 0.25 0.25 -0.55 8.43 8.40 2js3A11 GLY 60 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2js3A11 GLY 60 HA3 0.00 0.20 0.79 -0.51 4.01 4.49 2js3A11 ALA 61 H 0.02 -0.05 -0.06 -0.55 8.40 7.76 2js3A11 ALA 61 HA 0.01 0.12 0.56 -0.75 4.34 4.28 2js3A11 ALA 61 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2js3A11 SER 62 H 0.03 0.16 0.23 -0.55 8.46 8.32 2js3A11 SER 62 HA 0.06 0.27 1.11 -0.75 4.49 5.18 2js3A11 SER 62 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 2js3A11 SER 62 HB3 0.10 0.01 -0.03 -0.04 3.93 3.97 2js3A11 VAL 63 H 0.11 0.89 0.36 -0.55 8.24 9.04 2js3A11 VAL 63 HA 0.08 0.16 0.78 -0.75 4.13 4.40 2js3A11 VAL 63 HB 0.05 -0.04 -0.26 -0.04 2.12 1.83 2js3A11 VAL 63 HG13 0.06 0.06 -0.15 -0.04 0.97 0.89 2js3A11 VAL 63 HG23 0.03 -0.04 0.02 -0.04 0.95 0.92 2js3A11 PRO 64 HA 0.27 0.00 0.55 -0.51 4.44 4.76 2js3A11 PRO 64 HB2 -0.08 -0.03 0.10 -0.04 2.28 2.22 2js3A11 PRO 64 HB3 -0.10 0.07 0.12 -0.04 2.02 2.08 2js3A11 PRO 64 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 2js3A11 PRO 64 HG3 0.06 0.07 0.12 -0.04 2.03 2.23 2js3A11 PRO 64 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2js3A11 PRO 64 HD3 0.09 0.17 0.12 -0.04 3.65 3.99 2js3A11 TRP 65 H 0.82 0.11 0.25 -0.55 7.97 8.60 2js3A11 TRP 65 HA 0.00 0.08 0.29 -0.75 4.62 4.24 2js3A11 TRP 65 HB2 -0.02 -0.02 -0.06 -0.04 3.23 3.09 2js3A11 TRP 65 HB3 -0.05 0.11 -0.05 -0.04 3.23 3.19 2js3A11 TRP 65 HD1 -0.02 0.02 -0.14 -0.04 7.22 7.04 2js3A11 TRP 65 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 2js3A11 TRP 65 HE3 -0.07 -0.09 0.23 -0.04 7.59 7.62 2js3A11 TRP 65 HZ2 -0.03 0.03 -0.00 -0.04 7.44 7.40 2js3A11 TRP 65 HZ3 -0.05 -0.00 0.07 -0.04 7.13 7.11 2js3A11 TRP 65 HH2 -0.03 0.01 0.03 -0.04 7.19 7.16 2js3A11 LEU 66 H 0.13 0.14 0.04 -0.55 8.37 8.14 2js3A11 LEU 66 HA -0.01 0.03 0.34 -0.75 4.35 3.95 2js3A11 LEU 66 HB2 -0.41 -0.08 -0.34 -0.04 1.64 0.76 2js3A11 LEU 66 HB3 -0.52 0.17 0.10 -0.04 1.64 1.35 2js3A11 LEU 66 HG -0.12 -0.01 -0.04 -0.04 1.64 1.43 2js3A11 LEU 66 HD13 -0.12 -0.00 -0.09 -0.04 0.93 0.68 2js3A11 LEU 66 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 2js3A11 GLN 67 H -0.19 0.39 -0.98 -0.55 8.47 7.14 2js3A11 GLN 67 HA -0.10 0.11 0.36 -0.75 4.36 3.98 2js3A11 GLN 67 HB2 -0.19 0.12 0.02 -0.04 2.15 2.06 2js3A11 GLN 67 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.82 2js3A11 GLN 67 HG2 -0.06 -0.24 0.11 -0.04 2.40 2.17 2js3A11 GLN 67 HG3 -0.09 0.09 0.07 -0.04 2.39 2.41 2js3A11 GLN 67 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 2js3A11 GLN 67 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 2js3A11 THR 68 H -0.04 0.09 0.10 -0.55 8.28 7.88 2js3A11 THR 68 HA -0.01 0.18 0.16 -0.75 4.39 3.96 2js3A11 THR 68 HB -0.02 0.03 0.06 -0.04 4.32 4.35 2js3A11 THR 68 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 2js3A11 GLY 69 H -0.01 -0.02 -0.41 -0.55 8.43 7.44 2js3A11 GLY 69 HA2 0.02 -0.07 0.23 -0.51 4.01 3.67 2js3A11 GLY 69 HA3 0.02 0.17 0.36 -0.51 4.01 4.05 2js3A11 ASP 70 H 0.00 -0.02 0.04 -0.55 8.40 7.88 2js3A11 ASP 70 HA 0.01 0.29 0.81 -0.75 4.63 4.99 2js3A11 ASP 70 HB2 -0.00 0.05 -0.20 -0.04 2.71 2.52 2js3A11 ASP 70 HB3 -0.00 -0.03 -0.05 -0.04 2.70 2.58 2js3A11 GLU 71 H 0.02 -0.11 0.05 -0.55 8.60 8.01 2js3A11 GLU 71 HA 0.03 0.22 0.48 -0.75 4.29 4.28 2js3A11 GLU 71 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2js3A11 GLU 71 HB3 0.01 0.06 0.13 -0.04 1.99 2.16 2js3A11 GLU 71 HG2 -0.00 0.07 0.02 -0.04 2.34 2.38 2js3A11 GLU 71 HG3 0.00 0.04 -0.10 -0.04 2.34 2.25 2js3A11 ILE 72 H 0.05 0.04 -0.77 -0.55 8.25 7.03 2js3A11 ILE 72 HA 0.04 0.06 0.31 -0.75 4.18 3.83 2js3A11 ILE 72 HB 0.07 0.04 -0.15 -0.04 1.89 1.82 2js3A11 ILE 72 HG12 0.04 -0.18 -0.29 -0.04 1.49 1.02 2js3A11 ILE 72 HG13 0.04 0.06 -0.17 -0.04 1.21 1.10 2js3A11 ILE 72 HG23 0.06 -0.02 -0.38 -0.04 0.93 0.56 2js3A11 ILE 72 HD13 0.04 0.01 -0.34 -0.04 0.88 0.55 2js3A11 LYS 73 H 0.02 0.14 0.13 -0.55 8.42 8.15 2js3A11 LYS 73 HA -0.07 0.09 0.69 -0.75 4.32 4.29 2js3A11 LYS 73 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.96 2js3A11 LYS 73 HB3 -0.05 0.03 0.04 -0.04 1.79 1.76 2js3A11 LYS 73 HG2 -0.00 0.01 0.10 -0.04 1.46 1.53 2js3A11 LYS 73 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2js3A11 LYS 73 HD2 -0.02 0.05 -0.14 -0.04 1.69 1.55 2js3A11 LYS 73 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2js3A11 LYS 73 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 2js3A11 LYS 73 HE3 -0.10 0.01 0.03 -0.04 2.99 2.89 2js3A11 HIS 74 H -0.37 0.20 0.15 -0.55 8.41 7.84 2js3A11 HIS 74 HA 0.00 0.05 0.35 -0.75 4.63 4.28 2js3A11 HIS 74 HB2 0.00 -0.06 0.03 -0.04 3.26 3.20 2js3A11 HIS 74 HB3 0.00 0.04 -0.12 -0.04 3.20 3.07 2js3A11 HIS 74 HD2 0.00 0.21 0.05 -0.04 6.97 7.19 2js3A11 HIS 74 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2js3A11 ALA 75 H 0.11 0.07 0.13 -0.55 8.40 8.17 2js3A11 ALA 75 HA 0.03 0.15 0.66 -0.75 4.34 4.42 2js3A11 ALA 75 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2js3A11 ASP 76 H 0.04 0.16 0.16 -0.55 8.40 8.22 2js3A11 ASP 76 HA 0.14 0.16 0.33 -0.75 4.63 4.50 2js3A11 ASP 76 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 2js3A11 ASP 76 HB3 0.03 -0.05 0.12 -0.04 2.70 2.76 2js3A11 ASP 77 H 0.04 0.04 -0.15 -0.55 8.40 7.78 2js3A11 ASP 77 HA 0.01 0.24 0.58 -0.75 4.63 4.71 2js3A11 ASP 77 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.66 2js3A11 ASP 77 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 2js3A11 CYS 78 H 0.05 0.25 -0.75 -0.55 8.50 7.50 2js3A11 CYS 78 HA 0.01 0.12 0.35 -0.75 4.58 4.31 2js3A11 CYS 78 HB2 0.07 -0.09 0.12 -0.04 2.97 3.02 2js3A11 CYS 78 HB3 0.01 0.10 0.09 -0.04 2.97 3.13 2js3A11 PRO 79 HA -0.02 0.10 0.38 -0.51 4.44 4.40 2js3A11 PRO 79 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2js3A11 PRO 79 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2js3A11 PRO 79 HG2 -0.01 0.07 0.10 -0.04 2.03 2.16 2js3A11 PRO 79 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 2js3A11 PRO 79 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2js3A11 PRO 79 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 2js3A11 VAL 80 H -0.01 0.12 -0.30 -0.55 8.24 7.49 2js3A11 VAL 80 HA -0.02 0.10 0.39 -0.75 4.13 3.85 2js3A11 VAL 80 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 2js3A11 VAL 80 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.87 2js3A11 VAL 80 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 2js3A11 VAL 81 H -0.07 0.23 -0.32 -0.55 8.24 7.53 2js3A11 VAL 81 HA -0.14 0.08 0.36 -0.75 4.13 3.68 2js3A11 VAL 81 HB -0.12 0.15 0.03 -0.04 2.12 2.14 2js3A11 VAL 81 HG13 -0.21 0.00 -0.05 -0.04 0.97 0.67 2js3A11 VAL 81 HG23 -0.45 -0.01 -0.00 -0.04 0.95 0.45 2js3A11 ILE 82 H -0.05 0.29 -0.23 -0.55 8.25 7.71 2js3A11 ILE 82 HA -0.03 0.06 0.41 -0.75 4.18 3.87 2js3A11 ILE 82 HB -0.02 0.06 0.13 -0.04 1.89 2.01 2js3A11 ILE 82 HG12 -0.03 0.14 -0.13 -0.04 1.49 1.43 2js3A11 ILE 82 HG13 -0.02 0.00 -0.06 -0.04 1.21 1.09 2js3A11 ILE 82 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2js3A11 ILE 82 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 2js3A11 ALA 83 H -0.02 0.75 -0.04 -0.55 8.40 8.55 2js3A11 ALA 83 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 2js3A11 ALA 83 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2js3A11 LYS 84 H -0.03 0.53 -0.18 -0.55 8.42 8.19 2js3A11 LYS 84 HA -0.01 0.03 0.33 -0.75 4.32 3.92 2js3A11 LYS 84 HB2 -0.04 0.10 0.12 -0.04 1.87 2.01 2js3A11 LYS 84 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 2js3A11 LYS 84 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2js3A11 LYS 84 HG3 -0.02 0.10 0.09 -0.04 1.46 1.58 2js3A11 LYS 84 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 2js3A11 LYS 84 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2js3A11 LYS 84 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2js3A11 LYS 84 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2js3A11 GLN 85 H -0.03 0.39 -0.31 -0.55 8.47 7.98 2js3A11 GLN 85 HA -0.01 0.05 0.41 -0.75 4.36 4.06 2js3A11 GLN 85 HB2 -0.02 0.15 0.19 -0.04 2.15 2.43 2js3A11 GLN 85 HB3 -0.01 -0.09 -0.03 -0.04 2.02 1.85 2js3A11 GLN 85 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 2js3A11 GLN 85 HG3 -0.04 0.20 0.10 -0.04 2.39 2.62 2js3A11 GLN 85 HE21 -0.05 0.31 -0.34 -0.04 6.97 6.85 2js3A11 GLN 85 HE22 -0.03 -0.06 -0.11 -0.04 7.69 7.45 2js3A11 ILE 86 H -0.01 0.58 -0.14 -0.55 8.25 8.13 2js3A11 ILE 86 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 2js3A11 ILE 86 HB -0.00 0.12 0.13 -0.04 1.89 2.10 2js3A11 ILE 86 HG12 0.00 -0.07 0.00 -0.04 1.49 1.38 2js3A11 ILE 86 HG13 -0.01 0.28 0.06 -0.04 1.21 1.50 2js3A11 ILE 86 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.71 2js3A11 ILE 86 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 2js3A11 LEU 87 H -0.01 0.61 -0.10 -0.55 8.37 8.32 2js3A11 LEU 87 HA -0.00 0.00 0.36 -0.75 4.35 3.96 2js3A11 LEU 87 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 2js3A11 LEU 87 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 2js3A11 LEU 87 HG -0.01 0.16 0.14 -0.04 1.64 1.89 2js3A11 LEU 87 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.67 2js3A11 LEU 87 HD23 -0.01 -0.04 -0.17 -0.04 0.89 0.63 2js3A11 SER 88 H -0.00 0.22 -0.63 -0.55 8.46 7.50 2js3A11 SER 88 HA 0.00 0.05 0.77 -0.75 4.49 4.55 2js3A11 SER 88 HB2 -0.00 0.09 0.10 -0.04 3.95 4.09 2js3A11 SER 88 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 2js3A11 SER 89 H 0.00 0.24 -0.17 -0.55 8.46 7.98 2js3A11 SER 89 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2js3A11 SER 89 HB2 0.01 -0.18 0.11 -0.04 3.95 3.84 2js3A11 SER 89 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 2js3A11 ARG 90 H 0.01 0.02 0.10 -0.55 8.46 8.03 2js3A11 ARG 90 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 2js3A11 ARG 90 HB2 0.01 0.20 0.08 -0.04 1.90 2.14 2js3A11 ARG 90 HB3 0.00 -0.04 0.05 -0.04 1.80 1.78 2js3A11 ARG 90 HG2 0.00 -0.05 0.01 -0.04 1.67 1.60 2js3A11 ARG 90 HG3 0.01 -0.01 -0.24 -0.04 1.67 1.38 2js3A11 ARG 90 HD2 0.01 0.06 -0.04 -0.04 3.22 3.20 2js3A11 ARG 90 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 2js3A11 PRO 91 HA 0.01 0.10 0.32 -0.51 4.44 4.36 2js3A11 PRO 91 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.15 2js3A11 PRO 91 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2js3A11 PRO 91 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2js3A11 PRO 91 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 2js3A11 PRO 91 HD2 0.00 0.06 0.17 -0.04 3.68 3.88 2js3A11 PRO 91 HD3 0.00 0.06 0.08 -0.04 3.65 3.76 2js3A11 LYS 92 H 0.01 0.22 0.11 -0.55 8.42 8.21 2js3A11 LYS 92 HA -0.00 0.17 0.89 -0.75 4.32 4.62 2js3A11 LYS 92 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 2js3A11 LYS 92 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2js3A11 LYS 92 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.31 2js3A11 LYS 92 HG3 0.01 0.21 -0.17 -0.04 1.46 1.47 2js3A11 LYS 92 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2js3A11 LYS 92 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2js3A11 LYS 92 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2js3A11 LYS 92 HE3 0.01 0.10 -0.02 -0.04 2.99 3.04 2js3A11 LEU 93 H 0.00 0.22 -0.06 -0.55 8.37 7.99 2js3A11 LEU 93 HA 0.04 0.08 0.68 -0.75 4.35 4.40 2js3A11 LEU 93 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 2js3A11 LEU 93 HB3 0.01 0.00 0.14 -0.04 1.64 1.74 2js3A11 LEU 93 HG 0.03 0.07 0.01 -0.04 1.64 1.71 2js3A11 LEU 93 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2js3A11 LEU 93 HD23 0.03 -0.02 -0.40 -0.04 0.89 0.46 2js3A11 HIS 94 H 0.12 0.22 0.24 -0.55 8.41 8.44 2js3A11 HIS 94 HA 0.00 0.17 0.69 -0.75 4.63 4.74 2js3A11 HIS 94 HB2 0.00 0.07 -0.00 -0.04 3.26 3.29 2js3A11 HIS 94 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 2js3A11 HIS 94 HD2 0.00 0.02 -0.02 -0.04 6.97 6.93 2js3A11 HIS 94 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2js3A11 ALA 95 H 0.09 0.10 0.11 -0.55 8.40 8.15 2js3A11 ALA 95 HA 0.07 0.18 0.85 -0.75 4.34 4.69 2js3A11 ALA 95 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 2js3A11 VAL 96 H 0.03 0.16 0.02 -0.55 8.24 7.90 2js3A11 VAL 96 HA 0.03 0.19 0.46 -0.75 4.13 4.06 2js3A11 VAL 96 HB 0.02 0.03 0.05 -0.04 2.12 2.17 2js3A11 VAL 96 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2js3A11 VAL 96 HG23 0.02 0.01 0.05 -0.04 0.95 0.98