============================================================================= 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 3.729 20.392 -2.662 -99.200 -91.000 HIS 6 0.900 10.184 17.494 -5.079 -99.200 -91.000 HIS 7 0.900 5.504 12.070 -1.993 -99.200 -91.000 HIS 8 0.900 11.867 16.668 0.724 -99.200 -91.000 HIS 9 0.900 14.469 11.489 5.438 -99.200 -91.000 HIS 10 0.900 19.406 10.097 1.784 -99.200 -91.000 TYR 18 0.840 2.511 -9.071 10.583 -99.200 -91.000 PHE 19 1.000 2.004 -4.317 11.358 -99.200 -91.000 HIS 53 0.900 -8.887 7.506 -23.464 -99.200 -91.000 TRP 65 1.040 -1.508 9.961 -24.566 -99.200 -91.000 TRP6 65 1.020 0.620 10.676 -25.286 -99.200 -91.000 HIS 74 0.900 -6.530 11.093 -8.501 -99.200 -91.000 HIS 94 0.900 -7.394 20.375 14.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js3A4 MET 1 HA 0.03 -0.14 0.19 -0.75 4.52 3.85 2js3A4 MET 1 HB2 0.02 -0.07 0.04 -0.04 2.15 2.11 2js3A4 MET 1 HB3 0.03 -0.00 -0.04 -0.04 2.03 1.98 2js3A4 MET 1 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.57 2js3A4 MET 1 HG3 0.02 0.30 -0.12 -0.04 2.56 2.73 2js3A4 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2js3A4 GLY 2 H 0.04 0.01 0.09 -0.55 8.43 8.02 2js3A4 GLY 2 HA2 0.06 0.08 0.59 -0.51 4.01 4.24 2js3A4 GLY 2 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 2js3A4 SER 3 H 0.03 0.23 0.21 -0.55 8.46 8.38 2js3A4 SER 3 HA 0.04 0.06 0.82 -0.75 4.49 4.66 2js3A4 SER 3 HB2 0.02 -0.04 -0.04 -0.04 3.95 3.85 2js3A4 SER 3 HB3 0.02 0.10 -0.19 -0.04 3.93 3.82 2js3A4 SER 4 H 0.06 0.09 0.05 -0.55 8.46 8.12 2js3A4 SER 4 HA -0.03 0.01 0.32 -0.75 4.49 4.04 2js3A4 SER 4 HB2 0.02 -0.03 -0.31 -0.04 3.95 3.59 2js3A4 SER 4 HB3 0.04 0.16 0.01 -0.04 3.93 4.10 2js3A4 HIS 5 H -0.34 0.24 0.01 -0.55 8.41 7.78 2js3A4 HIS 5 HA -0.07 0.06 0.59 -0.75 4.63 4.46 2js3A4 HIS 5 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.18 2js3A4 HIS 5 HB3 -0.03 0.10 -0.21 -0.04 3.20 3.02 2js3A4 HIS 5 HD2 -0.04 -0.07 -0.14 -0.04 6.97 6.67 2js3A4 HIS 5 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 2js3A4 HIS 6 H -0.05 0.11 0.04 -0.55 8.41 7.96 2js3A4 HIS 6 HA -0.06 -0.03 0.41 -0.75 4.63 4.19 2js3A4 HIS 6 HB2 0.00 -0.05 -0.13 -0.04 3.26 3.04 2js3A4 HIS 6 HB3 -0.12 0.20 -0.02 -0.04 3.20 3.22 2js3A4 HIS 6 HD2 -0.04 -0.02 -0.16 -0.04 6.97 6.71 2js3A4 HIS 6 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 2js3A4 HIS 7 H -0.16 0.08 0.14 -0.55 8.41 7.92 2js3A4 HIS 7 HA -0.30 0.22 0.84 -0.75 4.63 4.64 2js3A4 HIS 7 HB2 -0.11 -0.02 0.01 -0.04 3.26 3.10 2js3A4 HIS 7 HB3 -0.11 0.11 0.07 -0.04 3.20 3.23 2js3A4 HIS 7 HD2 -0.07 -0.04 -0.02 -0.04 6.97 6.80 2js3A4 HIS 7 HE1 -0.05 0.02 -0.12 -0.04 7.75 7.56 2js3A4 HIS 8 H -0.11 0.27 0.19 -0.55 8.41 8.22 2js3A4 HIS 8 HA -0.01 0.12 0.52 -0.75 4.63 4.50 2js3A4 HIS 8 HB2 0.03 -0.23 0.16 -0.04 3.26 3.19 2js3A4 HIS 8 HB3 -0.02 0.12 -0.12 -0.04 3.20 3.13 2js3A4 HIS 8 HD2 0.06 0.03 -0.35 -0.04 6.97 6.67 2js3A4 HIS 8 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.72 2js3A4 HIS 9 H 0.13 0.07 0.07 -0.55 8.41 8.13 2js3A4 HIS 9 HA -0.16 -0.06 0.39 -0.75 4.63 4.04 2js3A4 HIS 9 HB2 0.09 -0.03 -0.14 -0.04 3.26 3.15 2js3A4 HIS 9 HB3 0.06 0.26 0.37 -0.04 3.20 3.85 2js3A4 HIS 9 HD2 -0.10 -0.01 -0.01 -0.04 6.97 6.80 2js3A4 HIS 9 HE1 -0.03 -0.05 -0.10 -0.04 7.75 7.52 2js3A4 HIS 10 H -0.82 0.11 0.07 -0.55 8.41 7.21 2js3A4 HIS 10 HA -0.03 0.19 0.66 -0.75 4.63 4.70 2js3A4 HIS 10 HB2 -0.06 0.04 -0.01 -0.04 3.26 3.19 2js3A4 HIS 10 HB3 -0.05 0.01 0.02 -0.04 3.20 3.14 2js3A4 HIS 10 HD2 -0.06 0.00 0.04 -0.04 6.97 6.90 2js3A4 HIS 10 HE1 -0.09 0.01 0.04 -0.04 7.75 7.67 2js3A4 SER 11 H 0.08 0.36 0.15 -0.55 8.46 8.51 2js3A4 SER 11 HA 0.05 0.12 0.86 -0.75 4.49 4.77 2js3A4 SER 11 HB2 0.08 0.04 0.09 -0.04 3.95 4.13 2js3A4 SER 11 HB3 0.08 -0.08 -0.01 -0.04 3.93 3.88 2js3A4 SER 12 H 0.04 0.27 0.14 -0.55 8.46 8.36 2js3A4 SER 12 HA 0.02 0.08 0.51 -0.75 4.49 4.34 2js3A4 SER 12 HB2 0.02 0.12 -0.29 -0.04 3.95 3.76 2js3A4 SER 12 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 2js3A4 GLY 13 H 0.00 0.30 0.17 -0.55 8.43 8.36 2js3A4 GLY 13 HA2 0.00 0.12 0.53 -0.51 4.01 4.16 2js3A4 GLY 13 HA3 0.00 -0.00 0.30 -0.51 4.01 3.80 2js3A4 ARG 14 H -0.00 0.19 0.08 -0.55 8.46 8.17 2js3A4 ARG 14 HA -0.01 0.20 0.90 -0.75 4.34 4.69 2js3A4 ARG 14 HB2 -0.00 -0.01 0.22 -0.04 1.90 2.07 2js3A4 ARG 14 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 2js3A4 ARG 14 HG2 -0.00 0.06 -0.04 -0.04 1.67 1.64 2js3A4 ARG 14 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.49 2js3A4 ARG 14 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 2js3A4 ARG 14 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2js3A4 GLU 15 H -0.01 0.44 0.07 -0.55 8.60 8.55 2js3A4 GLU 15 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2js3A4 GLU 15 HB2 -0.01 0.12 -0.11 -0.04 2.09 2.06 2js3A4 GLU 15 HB3 -0.02 -0.09 -0.07 -0.04 1.99 1.77 2js3A4 GLU 15 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 2js3A4 GLU 15 HG3 -0.02 -0.05 -0.19 -0.04 2.34 2.03 2js3A4 ASN 16 H -0.01 0.23 0.02 -0.55 8.53 8.22 2js3A4 ASN 16 HA -0.02 0.10 0.62 -0.75 4.76 4.71 2js3A4 ASN 16 HB2 -0.01 0.07 -0.10 -0.04 2.88 2.80 2js3A4 ASN 16 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.87 2js3A4 ASN 16 HD21 -0.02 -0.01 0.09 -0.04 7.03 7.05 2js3A4 ASN 16 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2js3A4 LEU 17 H -0.05 0.23 0.03 -0.55 8.37 8.03 2js3A4 LEU 17 HA 0.02 0.21 0.95 -0.75 4.35 4.77 2js3A4 LEU 17 HB2 -0.02 -0.04 -0.21 -0.04 1.64 1.34 2js3A4 LEU 17 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.46 2js3A4 LEU 17 HG 0.02 0.01 0.01 -0.04 1.64 1.64 2js3A4 LEU 17 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2js3A4 LEU 17 HD23 -0.00 -0.03 -0.46 -0.04 0.89 0.36 2js3A4 TYR 18 H 0.13 0.21 0.07 -0.55 8.29 8.14 2js3A4 TYR 18 HA -0.16 0.11 0.63 -0.75 4.56 4.38 2js3A4 TYR 18 HB2 0.02 0.00 0.05 -0.04 3.06 3.09 2js3A4 TYR 18 HB3 0.06 0.03 0.22 -0.04 2.98 3.24 2js3A4 TYR 18 HD2 0.11 -0.00 -0.01 -0.04 7.15 7.20 2js3A4 TYR 18 HE2 0.15 0.01 -0.03 -0.04 6.85 6.93 2js3A4 PHE 19 H -0.47 0.34 0.04 -0.55 8.34 7.70 2js3A4 PHE 19 HA -0.12 0.03 0.22 -0.75 4.62 3.99 2js3A4 PHE 19 HB2 -0.33 0.16 -0.38 -0.04 3.15 2.56 2js3A4 PHE 19 HB3 -0.16 -0.12 0.10 -0.04 3.06 2.84 2js3A4 PHE 19 HD2 -1.03 -0.01 -0.08 -0.04 7.28 6.12 2js3A4 PHE 19 HE2 -0.28 0.02 -0.02 -0.04 7.38 7.07 2js3A4 PHE 19 HZ -0.12 0.03 -0.01 -0.04 7.32 7.17 2js3A4 GLN 20 H 0.17 0.14 0.08 -0.55 8.47 8.31 2js3A4 GLN 20 HA 0.05 0.04 0.42 -0.75 4.36 4.12 2js3A4 GLN 20 HB2 0.07 0.20 0.26 -0.04 2.15 2.64 2js3A4 GLN 20 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2js3A4 GLN 20 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2js3A4 GLN 20 HG3 0.09 -0.02 -0.17 -0.04 2.39 2.24 2js3A4 GLN 20 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2js3A4 GLN 20 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 2js3A4 GLY 21 H 0.04 0.56 0.12 -0.55 8.43 8.59 2js3A4 GLY 21 HA2 0.01 0.15 0.47 -0.51 4.01 4.13 2js3A4 GLY 21 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2js3A4 MET 22 H 0.01 0.45 -0.46 -0.55 8.47 7.92 2js3A4 MET 22 HA -0.05 0.05 0.41 -0.75 4.52 4.18 2js3A4 MET 22 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 2js3A4 MET 22 HB3 -0.06 -0.05 -0.09 -0.04 2.03 1.78 2js3A4 MET 22 HG2 -0.01 -0.10 -0.39 -0.04 2.63 2.09 2js3A4 MET 22 HG3 -0.08 0.05 -0.06 -0.04 2.56 2.44 2js3A4 MET 22 HE3 -0.30 -0.00 0.05 -0.04 2.10 1.80 2js3A4 THR 23 H -0.03 0.22 0.14 -0.55 8.28 8.07 2js3A4 THR 23 HA -0.01 0.16 0.74 -0.75 4.39 4.53 2js3A4 THR 23 HB -0.01 0.12 -0.22 -0.04 4.32 4.18 2js3A4 THR 23 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2js3A4 ASP 24 H -0.01 0.27 0.08 -0.55 8.40 8.19 2js3A4 ASP 24 HA -0.00 0.13 0.41 -0.75 4.63 4.41 2js3A4 ASP 24 HB2 0.00 0.06 -0.07 -0.04 2.71 2.66 2js3A4 ASP 24 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 2js3A4 THR 25 H -0.01 0.54 0.47 -0.55 8.28 8.73 2js3A4 THR 25 HA -0.01 0.07 0.30 -0.75 4.39 4.00 2js3A4 THR 25 HB -0.02 0.05 -0.01 -0.04 4.32 4.30 2js3A4 THR 25 HG23 -0.02 -0.03 0.06 -0.04 1.22 1.20 2js3A4 ALA 26 H -0.03 0.11 -1.13 -0.55 8.40 6.81 2js3A4 ALA 26 HA -0.10 0.08 0.36 -0.75 4.34 3.92 2js3A4 ALA 26 HB3 -0.05 -0.00 -0.21 -0.04 1.41 1.11 2js3A4 ALA 27 H -0.03 0.34 -0.28 -0.55 8.40 7.89 2js3A4 ALA 27 HA -0.03 0.11 0.44 -0.75 4.34 4.12 2js3A4 ALA 27 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 2js3A4 GLU 28 H -0.02 0.06 -0.31 -0.55 8.60 7.78 2js3A4 GLU 28 HA -0.01 0.10 0.26 -0.75 4.29 3.89 2js3A4 GLU 28 HB2 -0.01 0.03 0.19 -0.04 2.09 2.26 2js3A4 GLU 28 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 2js3A4 GLU 28 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.16 2js3A4 GLU 28 HG3 0.01 -0.12 -0.06 -0.04 2.34 2.12 2js3A4 ASP 29 H -0.05 0.51 -0.07 -0.55 8.40 8.25 2js3A4 ASP 29 HA -0.03 0.06 0.34 -0.75 4.63 4.25 2js3A4 ASP 29 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 2js3A4 ASP 29 HB3 -0.09 0.00 -0.01 -0.04 2.70 2.56 2js3A4 VAL 30 H -0.06 0.30 -0.28 -0.55 8.24 7.64 2js3A4 VAL 30 HA -0.02 0.06 0.56 -0.75 4.13 3.97 2js3A4 VAL 30 HB -0.03 0.11 0.13 -0.04 2.12 2.29 2js3A4 VAL 30 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2js3A4 VAL 30 HG23 -0.08 0.01 0.05 -0.04 0.95 0.89 2js3A4 ARG 31 H -0.02 0.68 0.00 -0.55 8.46 8.57 2js3A4 ARG 31 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 2js3A4 ARG 31 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 2js3A4 ARG 31 HB3 -0.02 0.09 0.13 -0.04 1.80 1.96 2js3A4 ARG 31 HG2 -0.00 -0.07 -0.13 -0.04 1.67 1.43 2js3A4 ARG 31 HG3 -0.01 0.14 0.11 -0.04 1.67 1.87 2js3A4 ARG 31 HD2 -0.02 -0.06 -0.47 -0.04 3.22 2.64 2js3A4 ARG 31 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.13 2js3A4 LYS 32 H -0.02 0.53 -0.38 -0.55 8.42 8.00 2js3A4 LYS 32 HA -0.02 0.01 0.42 -0.75 4.32 3.98 2js3A4 LYS 32 HB2 -0.01 0.22 0.16 -0.04 1.87 2.19 2js3A4 LYS 32 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 2js3A4 LYS 32 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.32 2js3A4 LYS 32 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2js3A4 LYS 32 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 2js3A4 LYS 32 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2js3A4 LYS 32 HE2 -0.01 0.06 0.07 -0.04 2.99 3.06 2js3A4 LYS 32 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 2js3A4 ILE 33 H -0.01 0.38 -0.22 -0.55 8.25 7.85 2js3A4 ILE 33 HA -0.00 0.03 0.43 -0.75 4.18 3.89 2js3A4 ILE 33 HB 0.01 0.09 0.15 -0.04 1.89 2.10 2js3A4 ILE 33 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 2js3A4 ILE 33 HG13 0.00 0.22 0.22 -0.04 1.21 1.62 2js3A4 ILE 33 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 2js3A4 ILE 33 HD13 0.04 -0.02 0.06 -0.04 0.88 0.91 2js3A4 ALA 34 H -0.01 0.37 -0.14 -0.55 8.40 8.08 2js3A4 ALA 34 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 2js3A4 ALA 34 HB3 -0.03 0.02 0.09 -0.04 1.41 1.46 2js3A4 THR 35 H -0.03 0.79 -0.12 -0.55 8.28 8.36 2js3A4 THR 35 HA -0.08 0.03 0.38 -0.75 4.39 3.96 2js3A4 THR 35 HB -0.03 0.07 0.12 -0.04 4.32 4.44 2js3A4 THR 35 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 2js3A4 ALA 36 H -0.02 0.45 -0.22 -0.55 8.40 8.07 2js3A4 ALA 36 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2js3A4 ALA 36 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2js3A4 LEU 37 H -0.01 0.49 -0.12 -0.55 8.37 8.18 2js3A4 LEU 37 HA -0.00 -0.03 0.50 -0.75 4.35 4.06 2js3A4 LEU 37 HB2 -0.00 -0.07 0.09 -0.04 1.64 1.62 2js3A4 LEU 37 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 2js3A4 LEU 37 HG -0.02 0.19 0.20 -0.04 1.64 1.98 2js3A4 LEU 37 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.67 2js3A4 LEU 37 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2js3A4 LEU 38 H -0.03 0.42 -0.36 -0.55 8.37 7.86 2js3A4 LEU 38 HA -0.03 0.01 0.42 -0.75 4.35 4.00 2js3A4 LEU 38 HB2 -0.06 0.08 0.09 -0.04 1.64 1.71 2js3A4 LEU 38 HB3 -0.07 0.11 0.09 -0.04 1.64 1.73 2js3A4 LEU 38 HG -0.05 0.00 -0.03 -0.04 1.64 1.53 2js3A4 LEU 38 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2js3A4 LEU 38 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 2js3A4 LYS 39 H -0.02 0.28 -0.44 -0.55 8.42 7.69 2js3A4 LYS 39 HA -0.00 0.09 0.65 -0.75 4.32 4.30 2js3A4 LYS 39 HB2 -0.01 0.08 0.11 -0.04 1.87 2.02 2js3A4 LYS 39 HB3 -0.00 -0.08 0.11 -0.04 1.79 1.78 2js3A4 LYS 39 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2js3A4 LYS 39 HG3 -0.03 0.25 0.03 -0.04 1.46 1.66 2js3A4 LYS 39 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 2js3A4 LYS 39 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2js3A4 LYS 39 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2js3A4 LYS 39 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2js3A4 THR 40 H -0.00 0.11 -0.55 -0.55 8.28 7.29 2js3A4 THR 40 HA 0.01 0.18 0.83 -0.75 4.39 4.66 2js3A4 THR 40 HB 0.01 0.03 0.12 -0.04 4.32 4.44 2js3A4 THR 40 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2js3A4 ALA 41 H 0.01 0.07 0.17 -0.55 8.40 8.10 2js3A4 ALA 41 HA 0.01 -0.06 0.47 -0.75 4.34 4.00 2js3A4 ALA 41 HB3 0.01 0.04 0.18 -0.04 1.41 1.60 2js3A4 ILE 42 H 0.03 0.81 0.35 -0.55 8.25 8.89 2js3A4 ILE 42 HA 0.04 -0.00 0.46 -0.75 4.18 3.93 2js3A4 ILE 42 HB 0.06 -0.07 0.07 -0.04 1.89 1.91 2js3A4 ILE 42 HG12 0.04 0.48 0.14 -0.04 1.49 2.10 2js3A4 ILE 42 HG13 0.04 -0.08 -0.25 -0.04 1.21 0.89 2js3A4 ILE 42 HG23 0.07 -0.03 0.09 -0.04 0.93 1.02 2js3A4 ILE 42 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 2js3A4 GLU 43 H 0.05 0.31 0.29 -0.55 8.60 8.70 2js3A4 GLU 43 HA 0.03 0.14 0.64 -0.75 4.29 4.34 2js3A4 GLU 43 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 2js3A4 GLU 43 HB3 0.02 0.15 -0.12 -0.04 1.99 2.01 2js3A4 GLU 43 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 2js3A4 GLU 43 HG3 0.03 -0.05 -0.08 -0.04 2.34 2.20 2js3A4 ILE 44 H 0.02 0.21 0.12 -0.55 8.25 8.06 2js3A4 ILE 44 HA 0.06 0.40 1.19 -0.75 4.18 5.08 2js3A4 ILE 44 HB 0.01 -0.02 -0.11 -0.04 1.89 1.73 2js3A4 ILE 44 HG12 0.02 -0.02 0.08 -0.04 1.49 1.54 2js3A4 ILE 44 HG13 -0.01 -0.01 0.18 -0.04 1.21 1.32 2js3A4 ILE 44 HG23 0.08 0.00 -0.21 -0.04 0.93 0.76 2js3A4 ILE 44 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2js3A4 VAL 45 H 0.07 0.36 0.26 -0.55 8.24 8.37 2js3A4 VAL 45 HA 0.01 0.19 0.98 -0.75 4.13 4.56 2js3A4 VAL 45 HB 0.03 0.02 0.07 -0.04 2.12 2.19 2js3A4 VAL 45 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2js3A4 VAL 45 HG23 0.07 0.00 -0.05 -0.04 0.95 0.94 2js3A4 SER 46 H 0.00 0.21 0.17 -0.55 8.46 8.30 2js3A4 SER 46 HA 0.00 0.20 1.10 -0.75 4.49 5.04 2js3A4 SER 46 HB2 -0.11 -0.03 -0.13 -0.04 3.95 3.64 2js3A4 SER 46 HB3 -0.06 0.01 0.02 -0.04 3.93 3.86 2js3A4 GLU 47 H 0.05 0.64 0.11 -0.55 8.60 8.86 2js3A4 GLU 47 HA 0.04 0.20 0.78 -0.75 4.29 4.56 2js3A4 GLU 47 HB2 0.10 -0.16 0.09 -0.04 2.09 2.08 2js3A4 GLU 47 HB3 0.07 -0.11 0.17 -0.04 1.99 2.08 2js3A4 GLU 47 HG2 0.09 0.03 -0.03 -0.04 2.34 2.39 2js3A4 GLU 47 HG3 0.26 0.13 -0.05 -0.04 2.34 2.64 2js3A4 GLU 48 H 0.02 0.15 0.15 -0.55 8.60 8.37 2js3A4 GLU 48 HA -0.00 0.17 0.43 -0.75 4.29 4.13 2js3A4 GLU 48 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 2js3A4 GLU 48 HB3 0.02 -0.13 0.20 -0.04 1.99 2.03 2js3A4 GLU 48 HG2 0.01 0.04 -0.23 -0.04 2.34 2.12 2js3A4 GLU 48 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2js3A4 ASP 49 H 0.03 0.07 0.07 -0.55 8.40 8.01 2js3A4 ASP 49 HA 0.02 0.28 0.83 -0.75 4.63 5.01 2js3A4 ASP 49 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 2js3A4 ASP 49 HB3 0.02 0.04 -0.03 -0.04 2.70 2.68 2js3A4 GLY 50 H 0.05 -0.10 -0.21 -0.55 8.43 7.62 2js3A4 GLY 50 HA2 0.09 0.17 0.55 -0.51 4.01 4.30 2js3A4 GLY 50 HA3 0.13 -0.00 0.28 -0.51 4.01 3.91 2js3A4 GLY 51 H 0.03 0.03 -0.33 -0.55 8.43 7.61 2js3A4 GLY 51 HA2 0.03 0.05 0.23 -0.51 4.01 3.82 2js3A4 GLY 51 HA3 0.02 0.26 0.78 -0.51 4.01 4.56 2js3A4 ALA 52 H -0.08 0.13 0.14 -0.55 8.40 8.04 2js3A4 ALA 52 HA -0.10 0.15 0.85 -0.75 4.34 4.49 2js3A4 ALA 52 HB3 -0.38 0.01 0.01 -0.04 1.41 1.01 2js3A4 HIS 53 H 0.08 0.85 0.35 -0.55 8.41 9.15 2js3A4 HIS 53 HA 0.14 0.11 0.89 -0.75 4.63 5.01 2js3A4 HIS 53 HB2 0.05 0.00 0.06 -0.04 3.26 3.33 2js3A4 HIS 53 HB3 0.05 -0.01 -0.14 -0.04 3.20 3.06 2js3A4 HIS 53 HD2 0.04 -0.01 -0.09 -0.04 6.97 6.87 2js3A4 HIS 53 HE1 0.05 0.02 -0.11 -0.04 7.75 7.68 2js3A4 ASN 54 H 0.16 0.78 0.23 -0.55 8.53 9.16 2js3A4 ASN 54 HA 0.10 0.15 0.85 -0.75 4.76 5.11 2js3A4 ASN 54 HB2 0.13 0.00 -0.05 -0.04 2.88 2.92 2js3A4 ASN 54 HB3 0.10 -0.02 0.14 -0.04 2.79 2.98 2js3A4 ASN 54 HD21 0.10 0.06 -0.15 -0.04 7.03 7.00 2js3A4 ASN 54 HD22 0.08 0.05 -0.10 -0.04 7.74 7.72 2js3A4 GLN 55 H 0.07 0.64 0.32 -0.55 8.47 8.96 2js3A4 GLN 55 HA 0.05 0.17 0.74 -0.75 4.36 4.57 2js3A4 GLN 55 HB2 0.05 0.09 0.22 -0.04 2.15 2.47 2js3A4 GLN 55 HB3 0.04 -0.03 -0.11 -0.04 2.02 1.88 2js3A4 GLN 55 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 2js3A4 GLN 55 HG3 0.03 0.02 -0.16 -0.04 2.39 2.24 2js3A4 GLN 55 HE21 0.06 -0.04 0.02 -0.04 6.97 6.97 2js3A4 GLN 55 HE22 0.12 0.17 0.08 -0.04 7.69 8.03 2js3A4 CYS 56 H 0.04 0.91 0.31 -0.55 8.50 9.21 2js3A4 CYS 56 HA 0.09 0.08 0.80 -0.75 4.58 4.80 2js3A4 CYS 56 HB2 0.02 -0.05 0.26 -0.04 2.97 3.15 2js3A4 CYS 56 HB3 0.17 -0.09 0.08 -0.04 2.97 3.09 2js3A4 LYS 57 H 0.05 0.31 0.12 -0.55 8.42 8.35 2js3A4 LYS 57 HA 0.03 0.07 0.16 -0.75 4.32 3.82 2js3A4 LYS 57 HB2 0.03 -0.07 0.10 -0.04 1.87 1.89 2js3A4 LYS 57 HB3 0.02 0.03 0.01 -0.04 1.79 1.82 2js3A4 LYS 57 HG2 0.04 0.02 0.12 -0.04 1.46 1.59 2js3A4 LYS 57 HG3 0.03 0.14 0.02 -0.04 1.46 1.61 2js3A4 LYS 57 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.58 2js3A4 LYS 57 HD3 0.03 0.04 0.03 -0.04 1.68 1.73 2js3A4 LYS 57 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2js3A4 LYS 57 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2js3A4 LEU 58 H 0.05 0.07 -0.16 -0.55 8.37 7.79 2js3A4 LEU 58 HA 0.03 0.11 0.25 -0.75 4.35 3.99 2js3A4 LEU 58 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 2js3A4 LEU 58 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2js3A4 LEU 58 HG 0.03 0.06 0.04 -0.04 1.64 1.72 2js3A4 LEU 58 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2js3A4 LEU 58 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2js3A4 CYS 59 H 0.06 0.09 -0.15 -0.55 8.50 7.95 2js3A4 CYS 59 HA 0.02 0.18 0.62 -0.75 4.58 4.65 2js3A4 CYS 59 HB2 -0.01 0.06 0.14 -0.04 2.97 3.11 2js3A4 CYS 59 HB3 0.05 -0.08 0.08 -0.04 2.97 2.98 2js3A4 GLY 60 H 0.02 0.26 -0.40 -0.55 8.43 7.77 2js3A4 GLY 60 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 2js3A4 GLY 60 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2js3A4 ALA 61 H -0.01 0.17 -0.15 -0.55 8.40 7.87 2js3A4 ALA 61 HA -0.03 0.18 0.84 -0.75 4.34 4.58 2js3A4 ALA 61 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.24 2js3A4 SER 62 H -0.01 0.22 0.16 -0.55 8.46 8.28 2js3A4 SER 62 HA 0.04 0.35 1.07 -0.75 4.49 5.20 2js3A4 SER 62 HB2 0.04 -0.02 -0.13 -0.04 3.95 3.80 2js3A4 SER 62 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.76 2js3A4 VAL 63 H 0.08 0.70 0.31 -0.55 8.24 8.78 2js3A4 VAL 63 HA 0.05 0.21 0.95 -0.75 4.13 4.59 2js3A4 VAL 63 HB 0.01 0.01 -0.12 -0.04 2.12 1.99 2js3A4 VAL 63 HG13 0.06 0.02 0.03 -0.04 0.97 1.04 2js3A4 VAL 63 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2js3A4 PRO 64 HA 0.07 0.19 0.58 -0.51 4.44 4.77 2js3A4 PRO 64 HB2 -0.12 -0.08 0.07 -0.04 2.28 2.10 2js3A4 PRO 64 HB3 -0.09 0.09 0.15 -0.04 2.02 2.13 2js3A4 PRO 64 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2js3A4 PRO 64 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 2js3A4 PRO 64 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2js3A4 PRO 64 HD3 0.07 0.22 0.19 -0.04 3.65 4.09 2js3A4 TRP 65 H 0.30 0.46 0.28 -0.55 7.97 8.47 2js3A4 TRP 65 HA -0.00 0.12 0.29 -0.75 4.62 4.28 2js3A4 TRP 65 HB2 -0.02 0.04 0.08 -0.04 3.23 3.29 2js3A4 TRP 65 HB3 -0.04 0.00 -0.01 -0.04 3.23 3.15 2js3A4 TRP 65 HD1 -0.13 0.38 0.27 -0.04 7.22 7.71 2js3A4 TRP 65 HE1 -0.06 -0.02 0.06 -0.04 10.20 10.14 2js3A4 TRP 65 HE3 -0.01 0.05 -0.09 -0.04 7.59 7.50 2js3A4 TRP 65 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 2js3A4 TRP 65 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.06 2js3A4 TRP 65 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 2js3A4 LEU 66 H -0.50 -0.06 -0.75 -0.55 8.37 6.51 2js3A4 LEU 66 HA -0.66 0.10 0.44 -0.75 4.35 3.49 2js3A4 LEU 66 HB2 -0.36 -0.02 -0.02 -0.04 1.64 1.20 2js3A4 LEU 66 HB3 -0.37 0.01 0.06 -0.04 1.64 1.30 2js3A4 LEU 66 HG -1.18 -0.08 -0.01 -0.04 1.64 0.33 2js3A4 LEU 66 HD13 -0.31 0.00 0.00 -0.04 0.93 0.59 2js3A4 LEU 66 HD23 -1.19 0.02 -0.02 -0.04 0.89 -0.35 2js3A4 GLN 67 H -0.10 0.41 -0.27 -0.55 8.47 7.96 2js3A4 GLN 67 HA -0.05 0.20 0.82 -0.75 4.36 4.58 2js3A4 GLN 67 HB2 -0.02 0.16 0.04 -0.04 2.15 2.30 2js3A4 GLN 67 HB3 0.00 -0.29 0.11 -0.04 2.02 1.80 2js3A4 GLN 67 HG2 -0.04 0.05 -0.00 -0.04 2.40 2.37 2js3A4 GLN 67 HG3 -0.06 -0.00 -0.10 -0.04 2.39 2.19 2js3A4 GLN 67 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 2js3A4 GLN 67 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 2js3A4 THR 68 H 0.01 0.10 0.13 -0.55 8.28 7.97 2js3A4 THR 68 HA 0.04 0.24 0.53 -0.75 4.39 4.45 2js3A4 THR 68 HB 0.04 -0.14 0.06 -0.04 4.32 4.24 2js3A4 THR 68 HG23 0.05 0.02 0.07 -0.04 1.22 1.31 2js3A4 GLY 69 H 0.05 -0.00 -0.20 -0.55 8.43 7.73 2js3A4 GLY 69 HA2 0.08 0.05 0.26 -0.51 4.01 3.89 2js3A4 GLY 69 HA3 0.09 0.31 0.70 -0.51 4.01 4.60 2js3A4 ASP 70 H 0.08 0.33 -0.40 -0.55 8.40 7.87 2js3A4 ASP 70 HA 0.25 0.14 0.42 -0.75 4.63 4.69 2js3A4 ASP 70 HB2 0.01 0.06 0.08 -0.04 2.71 2.81 2js3A4 ASP 70 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.67 2js3A4 GLU 71 H 0.09 -0.13 -0.50 -0.55 8.60 7.51 2js3A4 GLU 71 HA 0.06 0.12 0.27 -0.75 4.29 3.97 2js3A4 GLU 71 HB2 0.03 -0.13 -0.00 -0.04 2.09 1.95 2js3A4 GLU 71 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2js3A4 GLU 71 HG2 0.04 -0.09 0.01 -0.04 2.34 2.25 2js3A4 GLU 71 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2js3A4 ILE 72 H 0.07 0.11 -0.39 -0.55 8.25 7.49 2js3A4 ILE 72 HA -0.01 0.03 0.54 -0.75 4.18 3.99 2js3A4 ILE 72 HB -0.03 -0.08 0.02 -0.04 1.89 1.76 2js3A4 ILE 72 HG12 -0.12 0.13 -0.19 -0.04 1.49 1.28 2js3A4 ILE 72 HG13 -0.04 -0.05 0.04 -0.04 1.21 1.12 2js3A4 ILE 72 HG23 -0.21 0.11 -0.12 -0.04 0.93 0.67 2js3A4 ILE 72 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2js3A4 LYS 73 H -0.02 0.05 0.11 -0.55 8.42 8.00 2js3A4 LYS 73 HA 0.06 0.07 0.34 -0.75 4.32 4.04 2js3A4 LYS 73 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 2js3A4 LYS 73 HB3 0.02 0.07 0.00 -0.04 1.79 1.83 2js3A4 LYS 73 HG2 0.00 -0.02 0.11 -0.04 1.46 1.51 2js3A4 LYS 73 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2js3A4 LYS 73 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 2js3A4 LYS 73 HD3 0.04 0.10 -0.06 -0.04 1.68 1.72 2js3A4 LYS 73 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2js3A4 LYS 73 HE3 0.01 0.05 0.04 -0.04 2.99 3.04 2js3A4 HIS 74 H 0.20 0.19 0.16 -0.55 8.41 8.41 2js3A4 HIS 74 HA 0.01 0.00 0.62 -0.75 4.63 4.52 2js3A4 HIS 74 HB2 0.02 0.08 0.08 -0.04 3.26 3.41 2js3A4 HIS 74 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 2js3A4 HIS 74 HD2 0.02 -0.16 0.01 -0.04 6.97 6.80 2js3A4 HIS 74 HE1 0.02 0.07 0.10 -0.04 7.75 7.90 2js3A4 ALA 75 H 0.07 0.02 0.15 -0.55 8.40 8.10 2js3A4 ALA 75 HA 0.04 0.17 0.49 -0.75 4.34 4.28 2js3A4 ALA 75 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2js3A4 ASP 76 H 0.03 0.15 0.20 -0.55 8.40 8.23 2js3A4 ASP 76 HA 0.03 0.23 0.54 -0.75 4.63 4.68 2js3A4 ASP 76 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 2js3A4 ASP 76 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 2js3A4 ASP 77 H 0.03 0.02 -0.22 -0.55 8.40 7.68 2js3A4 ASP 77 HA 0.02 0.15 0.48 -0.75 4.63 4.53 2js3A4 ASP 77 HB2 0.02 -0.00 -0.01 -0.04 2.71 2.68 2js3A4 ASP 77 HB3 0.01 0.02 0.11 -0.04 2.70 2.81 2js3A4 CYS 78 H 0.03 0.23 -0.77 -0.55 8.50 7.45 2js3A4 CYS 78 HA 0.03 0.21 0.80 -0.75 4.58 4.87 2js3A4 CYS 78 HB2 0.06 0.22 0.14 -0.04 2.97 3.35 2js3A4 CYS 78 HB3 0.05 -0.10 0.03 -0.04 2.97 2.91 2js3A4 PRO 79 HA 0.01 0.10 0.24 -0.51 4.44 4.28 2js3A4 PRO 79 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 2js3A4 PRO 79 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2js3A4 PRO 79 HG2 0.01 0.00 0.02 -0.04 2.03 2.03 2js3A4 PRO 79 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2js3A4 PRO 79 HD2 0.02 0.05 0.25 -0.04 3.68 3.95 2js3A4 PRO 79 HD3 0.02 0.35 0.19 -0.04 3.65 4.16 2js3A4 VAL 80 H 0.01 0.09 -0.87 -0.55 8.24 6.92 2js3A4 VAL 80 HA -0.01 0.05 0.46 -0.75 4.13 3.87 2js3A4 VAL 80 HB -0.03 0.08 0.01 -0.04 2.12 2.13 2js3A4 VAL 80 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.85 2js3A4 VAL 80 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2js3A4 VAL 81 H 0.00 0.54 -0.07 -0.55 8.24 8.17 2js3A4 VAL 81 HA 0.00 0.09 0.43 -0.75 4.13 3.90 2js3A4 VAL 81 HB 0.01 0.01 0.01 -0.04 2.12 2.11 2js3A4 VAL 81 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 2js3A4 VAL 81 HG23 0.01 0.10 0.03 -0.04 0.95 1.05 2js3A4 ILE 82 H 0.00 0.13 -0.34 -0.55 8.25 7.50 2js3A4 ILE 82 HA 0.00 0.09 0.49 -0.75 4.18 4.00 2js3A4 ILE 82 HB 0.00 0.19 0.16 -0.04 1.89 2.20 2js3A4 ILE 82 HG12 0.01 -0.00 0.01 -0.04 1.49 1.46 2js3A4 ILE 82 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2js3A4 ILE 82 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2js3A4 ILE 82 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2js3A4 ALA 83 H -0.00 0.49 -0.09 -0.55 8.40 8.25 2js3A4 ALA 83 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 2js3A4 ALA 83 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2js3A4 LYS 84 H -0.00 0.68 -0.16 -0.55 8.42 8.38 2js3A4 LYS 84 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2js3A4 LYS 84 HB2 0.02 0.13 0.07 -0.04 1.87 2.05 2js3A4 LYS 84 HB3 0.08 -0.05 -0.10 -0.04 1.79 1.68 2js3A4 LYS 84 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.38 2js3A4 LYS 84 HG3 -0.00 0.20 0.04 -0.04 1.46 1.66 2js3A4 LYS 84 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2js3A4 LYS 84 HD3 0.06 0.04 -0.05 -0.04 1.68 1.68 2js3A4 LYS 84 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2js3A4 LYS 84 HE3 -0.06 -0.09 -0.05 -0.04 2.99 2.75 2js3A4 GLN 85 H 0.01 0.43 -0.33 -0.55 8.47 8.04 2js3A4 GLN 85 HA 0.01 0.03 0.28 -0.75 4.36 3.92 2js3A4 GLN 85 HB2 0.00 0.14 0.19 -0.04 2.15 2.44 2js3A4 GLN 85 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 2js3A4 GLN 85 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 2js3A4 GLN 85 HG3 0.01 0.11 0.05 -0.04 2.39 2.52 2js3A4 GLN 85 HE21 0.01 0.35 -0.29 -0.04 6.97 6.99 2js3A4 GLN 85 HE22 0.01 -0.05 -0.14 -0.04 7.69 7.46 2js3A4 ILE 86 H -0.00 0.42 -0.42 -0.55 8.25 7.69 2js3A4 ILE 86 HA -0.01 0.03 0.54 -0.75 4.18 4.00 2js3A4 ILE 86 HB -0.01 0.13 0.19 -0.04 1.89 2.16 2js3A4 ILE 86 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 2js3A4 ILE 86 HG13 -0.00 0.32 -0.01 -0.04 1.21 1.48 2js3A4 ILE 86 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2js3A4 ILE 86 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 2js3A4 LEU 87 H -0.02 0.62 0.04 -0.55 8.37 8.46 2js3A4 LEU 87 HA -0.02 0.03 0.43 -0.75 4.35 4.03 2js3A4 LEU 87 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.60 2js3A4 LEU 87 HB3 -0.05 -0.09 0.10 -0.04 1.64 1.56 2js3A4 LEU 87 HG -0.05 0.23 0.18 -0.04 1.64 1.96 2js3A4 LEU 87 HD13 -0.22 0.00 -0.20 -0.04 0.93 0.47 2js3A4 LEU 87 HD23 -0.12 -0.04 -0.17 -0.04 0.89 0.52 2js3A4 SER 88 H 0.01 0.35 -0.47 -0.55 8.46 7.81 2js3A4 SER 88 HA 0.03 0.14 0.80 -0.75 4.49 4.70 2js3A4 SER 88 HB2 0.03 0.11 -0.02 -0.04 3.95 4.03 2js3A4 SER 88 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 2js3A4 SER 89 H -0.01 0.24 -0.58 -0.55 8.46 7.57 2js3A4 SER 89 HA -0.02 0.04 0.38 -0.75 4.49 4.13 2js3A4 SER 89 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.88 2js3A4 SER 89 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.78 2js3A4 ARG 90 H -0.01 0.40 0.14 -0.55 8.46 8.44 2js3A4 ARG 90 HA -0.02 0.08 0.47 -0.75 4.34 4.13 2js3A4 ARG 90 HB2 -0.01 0.04 0.05 -0.04 1.90 1.93 2js3A4 ARG 90 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.83 2js3A4 ARG 90 HG2 -0.01 0.12 -0.00 -0.04 1.67 1.74 2js3A4 ARG 90 HG3 -0.01 -0.05 -0.04 -0.04 1.67 1.52 2js3A4 ARG 90 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 2js3A4 ARG 90 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2js3A4 PRO 91 HA -0.02 0.13 0.66 -0.51 4.44 4.70 2js3A4 PRO 91 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.29 2js3A4 PRO 91 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 2js3A4 PRO 91 HG2 -0.01 0.01 -0.14 -0.04 2.03 1.85 2js3A4 PRO 91 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 2js3A4 PRO 91 HD2 -0.01 0.03 0.12 -0.04 3.68 3.77 2js3A4 PRO 91 HD3 -0.02 0.28 0.23 -0.04 3.65 4.11 2js3A4 LYS 92 H -0.03 0.11 0.10 -0.55 8.42 8.05 2js3A4 LYS 92 HA -0.06 0.08 0.59 -0.75 4.32 4.17 2js3A4 LYS 92 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 2js3A4 LYS 92 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.89 2js3A4 LYS 92 HG2 -0.13 -0.01 -0.23 -0.04 1.46 1.05 2js3A4 LYS 92 HG3 -0.09 0.01 -0.01 -0.04 1.46 1.33 2js3A4 LYS 92 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 2js3A4 LYS 92 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2js3A4 LYS 92 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2js3A4 LYS 92 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.81 2js3A4 LEU 93 H -0.10 0.27 0.20 -0.55 8.37 8.20 2js3A4 LEU 93 HA -0.04 0.12 0.77 -0.75 4.35 4.44 2js3A4 LEU 93 HB2 -0.02 0.07 -0.37 -0.04 1.64 1.28 2js3A4 LEU 93 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 2js3A4 LEU 93 HG 0.02 -0.05 -0.38 -0.04 1.64 1.19 2js3A4 LEU 93 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 2js3A4 LEU 93 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2js3A4 HIS 94 H 0.08 0.21 0.05 -0.55 8.41 8.20 2js3A4 HIS 94 HA 0.00 0.08 0.75 -0.75 4.63 4.71 2js3A4 HIS 94 HB2 0.00 0.03 0.22 -0.04 3.26 3.47 2js3A4 HIS 94 HB3 0.00 0.01 0.14 -0.04 3.20 3.32 2js3A4 HIS 94 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.93 2js3A4 HIS 94 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2js3A4 ALA 95 H 0.01 0.43 -0.09 -0.55 8.40 8.21 2js3A4 ALA 95 HA 0.04 0.19 0.68 -0.75 4.34 4.50 2js3A4 ALA 95 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2js3A4 VAL 96 H 0.03 0.04 -0.05 -0.55 8.24 7.71 2js3A4 VAL 96 HA 0.01 0.26 0.54 -0.75 4.13 4.19 2js3A4 VAL 96 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2js3A4 VAL 96 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2js3A4 VAL 96 HG23 -0.01 0.01 0.00 -0.04 0.95 0.90