============================================================================= 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 23.056 18.844 6.330 -99.200 -91.000 HIS 6 0.900 28.513 12.542 4.809 -99.200 -91.000 HIS 7 0.900 23.670 12.209 11.262 -99.200 -91.000 HIS 8 0.900 28.155 7.417 11.136 -99.200 -91.000 HIS 9 0.900 20.777 3.696 7.813 -99.200 -91.000 HIS 10 0.900 23.689 1.468 14.721 -99.200 -91.000 TYR 18 0.840 1.931 -9.806 12.855 -99.200 -91.000 PHE 19 1.000 2.583 -4.702 9.870 -99.200 -91.000 HIS 53 0.900 -9.031 11.192 -22.514 -99.200 -91.000 TRP 65 1.040 -0.463 10.320 -21.128 -99.200 -91.000 TRP6 65 1.020 0.214 8.628 -19.632 -99.200 -91.000 HIS 74 0.900 -7.234 14.374 -1.153 -99.200 -91.000 HIS 94 0.900 2.299 16.042 13.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js3A18 MET 1 HA 0.01 -0.13 0.22 -0.75 4.52 3.87 2js3A18 MET 1 HB2 0.01 -0.00 0.05 -0.04 2.15 2.16 2js3A18 MET 1 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.90 2js3A18 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.61 2js3A18 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 2js3A18 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2js3A18 GLY 2 H 0.01 0.01 0.04 -0.55 8.43 7.95 2js3A18 GLY 2 HA2 0.01 -0.08 0.36 -0.51 4.01 3.79 2js3A18 GLY 2 HA3 0.02 0.17 0.61 -0.51 4.01 4.29 2js3A18 SER 3 H 0.01 0.04 0.13 -0.55 8.46 8.09 2js3A18 SER 3 HA 0.04 0.21 0.61 -0.75 4.49 4.60 2js3A18 SER 3 HB2 0.04 0.02 0.07 -0.04 3.95 4.03 2js3A18 SER 3 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2js3A18 SER 4 H 0.04 0.04 0.10 -0.55 8.46 8.09 2js3A18 SER 4 HA 0.14 0.00 0.27 -0.75 4.49 4.14 2js3A18 SER 4 HB2 0.06 0.27 -0.16 -0.04 3.95 4.08 2js3A18 SER 4 HB3 0.07 -0.01 0.16 -0.04 3.93 4.11 2js3A18 HIS 5 H 0.17 -0.05 -0.46 -0.55 8.41 7.53 2js3A18 HIS 5 HA 0.10 0.19 0.64 -0.75 4.63 4.81 2js3A18 HIS 5 HB2 0.04 0.12 -0.05 -0.04 3.26 3.33 2js3A18 HIS 5 HB3 0.04 -0.07 0.15 -0.04 3.20 3.27 2js3A18 HIS 5 HD2 0.07 -0.04 -0.15 -0.04 6.97 6.80 2js3A18 HIS 5 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2js3A18 HIS 6 H 0.09 0.48 0.16 -0.55 8.41 8.59 2js3A18 HIS 6 HA 0.01 0.01 0.31 -0.75 4.63 4.21 2js3A18 HIS 6 HB2 -0.05 -0.04 0.03 -0.04 3.26 3.15 2js3A18 HIS 6 HB3 0.02 0.20 0.00 -0.04 3.20 3.38 2js3A18 HIS 6 HD2 0.00 -0.07 -0.53 -0.04 6.97 6.33 2js3A18 HIS 6 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.60 2js3A18 HIS 7 H -0.25 0.10 0.03 -0.55 8.41 7.74 2js3A18 HIS 7 HA -0.41 0.20 0.68 -0.75 4.63 4.35 2js3A18 HIS 7 HB2 -0.06 0.01 0.08 -0.04 3.26 3.25 2js3A18 HIS 7 HB3 -0.13 0.10 0.01 -0.04 3.20 3.15 2js3A18 HIS 7 HD2 -0.07 -0.03 -0.16 -0.04 6.97 6.66 2js3A18 HIS 7 HE1 0.04 -0.00 0.04 -0.04 7.75 7.79 2js3A18 HIS 8 H -0.70 0.24 0.23 -0.55 8.41 7.64 2js3A18 HIS 8 HA -0.01 0.15 0.66 -0.75 4.63 4.68 2js3A18 HIS 8 HB2 0.09 -0.03 -0.12 -0.04 3.26 3.16 2js3A18 HIS 8 HB3 0.03 -0.02 0.02 -0.04 3.20 3.18 2js3A18 HIS 8 HD2 0.01 -0.04 0.09 -0.04 6.97 6.99 2js3A18 HIS 8 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 2js3A18 HIS 9 H 0.18 0.28 0.14 -0.55 8.41 8.47 2js3A18 HIS 9 HA 0.07 0.10 0.46 -0.75 4.63 4.50 2js3A18 HIS 9 HB2 0.02 0.03 0.13 -0.04 3.26 3.40 2js3A18 HIS 9 HB3 0.00 -0.00 -0.11 -0.04 3.20 3.05 2js3A18 HIS 9 HD2 0.01 -0.03 -0.17 -0.04 6.97 6.74 2js3A18 HIS 9 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 2js3A18 HIS 10 H 0.11 0.23 0.08 -0.55 8.41 8.29 2js3A18 HIS 10 HA -0.24 0.16 0.92 -0.75 4.63 4.71 2js3A18 HIS 10 HB2 -0.09 0.00 -0.31 -0.04 3.26 2.83 2js3A18 HIS 10 HB3 -0.04 -0.01 -0.03 -0.04 3.20 3.08 2js3A18 HIS 10 HD2 -0.04 -0.06 -0.29 -0.04 6.97 6.54 2js3A18 HIS 10 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 2js3A18 SER 11 H -0.44 0.22 0.16 -0.55 8.46 7.85 2js3A18 SER 11 HA -0.04 0.07 0.89 -0.75 4.49 4.65 2js3A18 SER 11 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.92 2js3A18 SER 11 HB3 -0.14 0.06 0.17 -0.04 3.93 3.98 2js3A18 SER 12 H -0.01 0.06 0.17 -0.55 8.46 8.13 2js3A18 SER 12 HA -0.04 0.18 0.47 -0.75 4.49 4.35 2js3A18 SER 12 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.91 2js3A18 SER 12 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 2js3A18 GLY 13 H -0.01 -0.02 0.13 -0.55 8.43 7.98 2js3A18 GLY 13 HA2 0.00 0.17 0.64 -0.51 4.01 4.31 2js3A18 GLY 13 HA3 0.00 -0.08 0.32 -0.51 4.01 3.74 2js3A18 ARG 14 H -0.00 0.23 0.16 -0.55 8.46 8.30 2js3A18 ARG 14 HA -0.01 0.10 0.77 -0.75 4.34 4.44 2js3A18 ARG 14 HB2 -0.00 0.07 -0.24 -0.04 1.90 1.69 2js3A18 ARG 14 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 2js3A18 ARG 14 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.57 2js3A18 ARG 14 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.50 2js3A18 ARG 14 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.11 2js3A18 ARG 14 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2js3A18 GLU 15 H -0.01 0.15 -0.01 -0.55 8.60 8.18 2js3A18 GLU 15 HA -0.01 0.15 0.52 -0.75 4.29 4.19 2js3A18 GLU 15 HB2 -0.01 0.16 -0.05 -0.04 2.09 2.15 2js3A18 GLU 15 HB3 -0.01 -0.15 0.03 -0.04 1.99 1.81 2js3A18 GLU 15 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2js3A18 GLU 15 HG3 -0.02 -0.01 -0.20 -0.04 2.34 2.07 2js3A18 ASN 16 H -0.02 0.15 0.18 -0.55 8.53 8.29 2js3A18 ASN 16 HA -0.02 0.26 0.81 -0.75 4.76 5.06 2js3A18 ASN 16 HB2 -0.03 0.11 -0.19 -0.04 2.88 2.73 2js3A18 ASN 16 HB3 -0.05 -0.07 -0.01 -0.04 2.79 2.61 2js3A18 ASN 16 HD21 -0.10 -0.01 -0.06 -0.04 7.03 6.82 2js3A18 ASN 16 HD22 -0.13 0.03 -0.07 -0.04 7.74 7.53 2js3A18 LEU 17 H -0.01 0.31 0.03 -0.55 8.37 8.15 2js3A18 LEU 17 HA -0.05 -0.15 0.44 -0.75 4.35 3.83 2js3A18 LEU 17 HB2 -0.01 0.10 -0.27 -0.04 1.64 1.42 2js3A18 LEU 17 HB3 -0.01 0.11 0.01 -0.04 1.64 1.71 2js3A18 LEU 17 HG -0.01 -0.67 0.12 -0.04 1.64 1.04 2js3A18 LEU 17 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.91 2js3A18 LEU 17 HD23 -0.01 0.06 -0.43 -0.04 0.89 0.46 2js3A18 TYR 18 H -0.08 -0.10 0.04 -0.55 8.29 7.59 2js3A18 TYR 18 HA -0.04 0.30 0.95 -0.75 4.56 5.02 2js3A18 TYR 18 HB2 -0.14 -0.00 -0.14 -0.04 3.06 2.73 2js3A18 TYR 18 HB3 -0.42 -0.08 0.04 -0.04 2.98 2.48 2js3A18 TYR 18 HD2 0.17 -0.02 -0.10 -0.04 7.15 7.17 2js3A18 TYR 18 HE2 0.11 0.01 -0.02 -0.04 6.85 6.90 2js3A18 PHE 19 H -0.13 -0.15 0.04 -0.55 8.34 7.54 2js3A18 PHE 19 HA 0.01 0.20 0.35 -0.75 4.62 4.42 2js3A18 PHE 19 HB2 0.05 -0.19 0.16 -0.04 3.15 3.13 2js3A18 PHE 19 HB3 0.04 0.13 0.09 -0.04 3.06 3.28 2js3A18 PHE 19 HD2 0.20 0.03 -0.08 -0.04 7.28 7.39 2js3A18 PHE 19 HE2 0.09 0.04 -0.03 -0.04 7.38 7.44 2js3A18 PHE 19 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 2js3A18 GLN 20 H 0.25 -0.00 0.09 -0.55 8.47 8.26 2js3A18 GLN 20 HA 0.04 0.31 0.92 -0.75 4.36 4.88 2js3A18 GLN 20 HB2 0.05 0.03 0.01 -0.04 2.15 2.20 2js3A18 GLN 20 HB3 0.07 -0.04 0.06 -0.04 2.02 2.06 2js3A18 GLN 20 HG2 0.03 -0.00 -0.09 -0.04 2.40 2.29 2js3A18 GLN 20 HG3 0.02 0.05 0.08 -0.04 2.39 2.49 2js3A18 GLN 20 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.91 2js3A18 GLN 20 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2js3A18 GLY 21 H 0.11 -0.07 -0.02 -0.55 8.43 7.90 2js3A18 GLY 21 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 2js3A18 GLY 21 HA3 0.03 0.15 0.41 -0.51 4.01 4.09 2js3A18 MET 22 H -0.01 0.13 0.11 -0.55 8.47 8.16 2js3A18 MET 22 HA 0.00 0.08 0.80 -0.75 4.52 4.65 2js3A18 MET 22 HB2 -0.04 0.20 0.22 -0.04 2.15 2.48 2js3A18 MET 22 HB3 -0.04 -0.10 0.18 -0.04 2.03 2.04 2js3A18 MET 22 HG2 -0.13 0.07 -0.11 -0.04 2.63 2.42 2js3A18 MET 22 HG3 -0.09 0.05 0.04 -0.04 2.56 2.52 2js3A18 MET 22 HE3 -0.96 0.08 0.00 -0.04 2.10 1.19 2js3A18 THR 23 H -0.01 0.12 0.11 -0.55 8.28 7.95 2js3A18 THR 23 HA 0.00 -0.01 0.42 -0.75 4.39 4.05 2js3A18 THR 23 HB -0.00 -0.07 0.02 -0.04 4.32 4.23 2js3A18 THR 23 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2js3A18 ASP 24 H 0.01 0.17 0.08 -0.55 8.40 8.12 2js3A18 ASP 24 HA 0.03 0.10 0.41 -0.75 4.63 4.41 2js3A18 ASP 24 HB2 0.02 0.25 0.45 -0.04 2.71 3.39 2js3A18 ASP 24 HB3 0.05 0.06 0.07 -0.04 2.70 2.83 2js3A18 THR 25 H 0.02 0.86 -0.20 -0.55 8.28 8.40 2js3A18 THR 25 HA 0.03 0.06 0.31 -0.75 4.39 4.03 2js3A18 THR 25 HB 0.02 0.16 -0.21 -0.04 4.32 4.26 2js3A18 THR 25 HG23 0.03 -0.02 0.00 -0.04 1.22 1.19 2js3A18 ALA 26 H 0.02 -0.03 -0.86 -0.55 8.40 6.98 2js3A18 ALA 26 HA 0.06 0.16 0.32 -0.75 4.34 4.13 2js3A18 ALA 26 HB3 0.02 -0.06 0.08 -0.04 1.41 1.40 2js3A18 ALA 27 H 0.03 0.21 -0.35 -0.55 8.40 7.74 2js3A18 ALA 27 HA 0.03 0.09 0.41 -0.75 4.34 4.11 2js3A18 ALA 27 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2js3A18 GLU 28 H 0.03 0.23 -0.19 -0.55 8.60 8.12 2js3A18 GLU 28 HA 0.01 0.15 0.44 -0.75 4.29 4.14 2js3A18 GLU 28 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2js3A18 GLU 28 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2js3A18 GLU 28 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.30 2js3A18 GLU 28 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.23 2js3A18 ASP 29 H 0.04 0.67 0.01 -0.55 8.40 8.58 2js3A18 ASP 29 HA 0.03 0.05 0.37 -0.75 4.63 4.34 2js3A18 ASP 29 HB2 0.07 0.15 0.06 -0.04 2.71 2.95 2js3A18 ASP 29 HB3 0.12 0.02 0.06 -0.04 2.70 2.86 2js3A18 VAL 30 H 0.07 0.37 -0.27 -0.55 8.24 7.86 2js3A18 VAL 30 HA 0.01 0.04 0.47 -0.75 4.13 3.89 2js3A18 VAL 30 HB 0.05 0.16 0.07 -0.04 2.12 2.36 2js3A18 VAL 30 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 2js3A18 VAL 30 HG23 0.16 0.05 0.06 -0.04 0.95 1.18 2js3A18 ARG 31 H 0.02 0.25 -0.35 -0.55 8.46 7.83 2js3A18 ARG 31 HA 0.00 0.02 0.36 -0.75 4.34 3.96 2js3A18 ARG 31 HB2 0.00 0.15 0.21 -0.04 1.90 2.23 2js3A18 ARG 31 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 2js3A18 ARG 31 HG2 0.00 -0.06 -0.28 -0.04 1.67 1.29 2js3A18 ARG 31 HG3 0.01 0.34 0.16 -0.04 1.67 2.14 2js3A18 ARG 31 HD2 0.00 -0.15 -0.02 -0.04 3.22 3.01 2js3A18 ARG 31 HD3 -0.00 0.01 0.05 -0.04 3.22 3.24 2js3A18 LYS 32 H 0.01 0.50 -0.22 -0.55 8.42 8.16 2js3A18 LYS 32 HA -0.00 0.01 0.30 -0.75 4.32 3.88 2js3A18 LYS 32 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 2js3A18 LYS 32 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 2js3A18 LYS 32 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2js3A18 LYS 32 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2js3A18 LYS 32 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 2js3A18 LYS 32 HD3 0.00 0.19 0.03 -0.04 1.68 1.86 2js3A18 LYS 32 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2js3A18 LYS 32 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2js3A18 ILE 33 H -0.01 0.29 -0.45 -0.55 8.25 7.53 2js3A18 ILE 33 HA -0.02 0.05 0.48 -0.75 4.18 3.93 2js3A18 ILE 33 HB -0.03 0.14 0.14 -0.04 1.89 2.10 2js3A18 ILE 33 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 2js3A18 ILE 33 HG13 -0.03 0.17 0.15 -0.04 1.21 1.45 2js3A18 ILE 33 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 2js3A18 ILE 33 HD13 -0.12 -0.03 0.03 -0.04 0.88 0.72 2js3A18 ALA 34 H -0.01 0.38 -0.09 -0.55 8.40 8.13 2js3A18 ALA 34 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2js3A18 ALA 34 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2js3A18 THR 35 H -0.01 0.60 -0.10 -0.55 8.28 8.23 2js3A18 THR 35 HA -0.01 0.02 0.27 -0.75 4.39 3.92 2js3A18 THR 35 HB -0.00 -0.03 -0.02 -0.04 4.32 4.22 2js3A18 THR 35 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2js3A18 ALA 36 H -0.01 0.37 -0.42 -0.55 8.40 7.80 2js3A18 ALA 36 HA 0.00 0.03 0.39 -0.75 4.34 4.01 2js3A18 ALA 36 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 2js3A18 LEU 37 H -0.00 0.39 -0.41 -0.55 8.37 7.81 2js3A18 LEU 37 HA 0.01 0.08 0.27 -0.75 4.35 3.95 2js3A18 LEU 37 HB2 -0.00 0.07 0.03 -0.04 1.64 1.70 2js3A18 LEU 37 HB3 0.00 -0.09 0.04 -0.04 1.64 1.55 2js3A18 LEU 37 HG -0.01 0.14 0.16 -0.04 1.64 1.90 2js3A18 LEU 37 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.87 2js3A18 LEU 37 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2js3A18 LEU 38 H 0.00 0.30 -0.27 -0.55 8.37 7.85 2js3A18 LEU 38 HA 0.01 0.03 0.50 -0.75 4.35 4.13 2js3A18 LEU 38 HB2 -0.00 0.12 0.10 -0.04 1.64 1.81 2js3A18 LEU 38 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 2js3A18 LEU 38 HG -0.00 -0.04 -0.03 -0.04 1.64 1.53 2js3A18 LEU 38 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 2js3A18 LEU 38 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2js3A18 LYS 39 H 0.01 0.27 -0.34 -0.55 8.42 7.80 2js3A18 LYS 39 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2js3A18 LYS 39 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 2js3A18 LYS 39 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 2js3A18 LYS 39 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 2js3A18 LYS 39 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2js3A18 LYS 39 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 2js3A18 LYS 39 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2js3A18 LYS 39 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2js3A18 LYS 39 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2js3A18 THR 40 H 0.02 0.47 -0.15 -0.55 8.28 8.06 2js3A18 THR 40 HA 0.04 0.09 0.57 -0.75 4.39 4.34 2js3A18 THR 40 HB 0.03 0.10 -0.08 -0.04 4.32 4.33 2js3A18 THR 40 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 2js3A18 ALA 41 H 0.03 0.04 0.06 -0.55 8.40 7.99 2js3A18 ALA 41 HA 0.02 0.13 0.49 -0.75 4.34 4.22 2js3A18 ALA 41 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2js3A18 ILE 42 H 0.04 0.09 0.16 -0.55 8.25 7.99 2js3A18 ILE 42 HA 0.04 0.00 0.73 -0.75 4.18 4.21 2js3A18 ILE 42 HB 0.08 0.04 0.11 -0.04 1.89 2.08 2js3A18 ILE 42 HG12 0.04 -0.11 0.07 -0.04 1.49 1.45 2js3A18 ILE 42 HG13 0.04 0.08 0.10 -0.04 1.21 1.38 2js3A18 ILE 42 HG23 0.09 0.00 -0.23 -0.04 0.93 0.76 2js3A18 ILE 42 HD13 0.04 0.01 0.00 -0.04 0.88 0.89 2js3A18 GLU 43 H 0.04 0.21 0.32 -0.55 8.60 8.62 2js3A18 GLU 43 HA 0.04 0.18 0.81 -0.75 4.29 4.56 2js3A18 GLU 43 HB2 0.01 0.08 0.00 -0.04 2.09 2.15 2js3A18 GLU 43 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2js3A18 GLU 43 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2js3A18 GLU 43 HG3 -0.03 0.09 -0.15 -0.04 2.34 2.21 2js3A18 ILE 44 H -0.05 0.19 0.17 -0.55 8.25 8.02 2js3A18 ILE 44 HA -0.07 0.14 1.07 -0.75 4.18 4.57 2js3A18 ILE 44 HB -0.43 -0.02 -0.04 -0.04 1.89 1.36 2js3A18 ILE 44 HG12 -0.47 0.20 -0.25 -0.04 1.49 0.93 2js3A18 ILE 44 HG13 -1.85 -0.05 -0.20 -0.04 1.21 -0.93 2js3A18 ILE 44 HG23 -0.39 0.00 0.08 -0.04 0.93 0.58 2js3A18 ILE 44 HD13 -0.54 -0.03 -0.38 -0.04 0.88 -0.11 2js3A18 VAL 45 H -0.06 0.66 0.37 -0.55 8.24 8.66 2js3A18 VAL 45 HA -0.07 0.14 0.95 -0.75 4.13 4.39 2js3A18 VAL 45 HB -0.02 0.05 0.00 -0.04 2.12 2.10 2js3A18 VAL 45 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 2js3A18 VAL 45 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2js3A18 SER 46 H -0.08 0.18 0.17 -0.55 8.46 8.19 2js3A18 SER 46 HA -0.09 0.06 0.84 -0.75 4.49 4.54 2js3A18 SER 46 HB2 -0.07 0.00 0.07 -0.04 3.95 3.91 2js3A18 SER 46 HB3 -0.09 0.07 0.01 -0.04 3.93 3.89 2js3A18 GLU 47 H -0.01 0.20 -0.05 -0.55 8.60 8.20 2js3A18 GLU 47 HA -0.00 0.20 0.80 -0.75 4.29 4.53 2js3A18 GLU 47 HB2 0.07 0.29 -0.04 -0.04 2.09 2.37 2js3A18 GLU 47 HB3 0.02 -0.15 -0.26 -0.04 1.99 1.57 2js3A18 GLU 47 HG2 0.02 0.04 -0.12 -0.04 2.34 2.24 2js3A18 GLU 47 HG3 0.03 0.06 -0.07 -0.04 2.34 2.32 2js3A18 GLU 48 H -0.00 0.14 0.09 -0.55 8.60 8.29 2js3A18 GLU 48 HA -0.01 0.17 0.67 -0.75 4.29 4.36 2js3A18 GLU 48 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 2js3A18 GLU 48 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 2js3A18 GLU 48 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.20 2js3A18 GLU 48 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2js3A18 ASP 49 H 0.00 0.11 0.01 -0.55 8.40 7.97 2js3A18 ASP 49 HA 0.00 0.13 0.69 -0.75 4.63 4.70 2js3A18 ASP 49 HB2 0.00 0.06 -0.09 -0.04 2.71 2.64 2js3A18 ASP 49 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 2js3A18 GLY 50 H 0.01 0.16 -0.00 -0.55 8.43 8.05 2js3A18 GLY 50 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2js3A18 GLY 50 HA3 0.07 0.17 0.61 -0.51 4.01 4.35 2js3A18 GLY 51 H 0.01 0.00 -0.08 -0.55 8.43 7.82 2js3A18 GLY 51 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 2js3A18 GLY 51 HA3 -0.07 0.32 0.87 -0.51 4.01 4.61 2js3A18 ALA 52 H -0.14 0.10 0.15 -0.55 8.40 7.96 2js3A18 ALA 52 HA -0.15 0.09 0.73 -0.75 4.34 4.26 2js3A18 ALA 52 HB3 -0.47 -0.00 0.01 -0.04 1.41 0.91 2js3A18 HIS 53 H -0.06 0.77 0.32 -0.55 8.41 8.90 2js3A18 HIS 53 HA 0.06 0.23 0.88 -0.75 4.63 5.04 2js3A18 HIS 53 HB2 -0.02 -0.01 0.06 -0.04 3.26 3.25 2js3A18 HIS 53 HB3 0.02 -0.02 -0.08 -0.04 3.20 3.08 2js3A18 HIS 53 HD2 -0.02 0.09 -0.21 -0.04 6.97 6.79 2js3A18 HIS 53 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2js3A18 ASN 54 H 0.22 0.67 0.24 -0.55 8.53 9.11 2js3A18 ASN 54 HA 0.16 0.08 0.78 -0.75 4.76 5.03 2js3A18 ASN 54 HB2 0.66 -0.07 0.03 -0.04 2.88 3.46 2js3A18 ASN 54 HB3 0.24 -0.05 0.22 -0.04 2.79 3.16 2js3A18 ASN 54 HD21 0.25 0.04 -0.18 -0.04 7.03 7.09 2js3A18 ASN 54 HD22 0.69 -0.02 -0.13 -0.04 7.74 8.24 2js3A18 GLN 55 H 0.08 0.57 0.37 -0.55 8.47 8.93 2js3A18 GLN 55 HA 0.06 0.16 0.91 -0.75 4.36 4.74 2js3A18 GLN 55 HB2 0.03 0.08 0.20 -0.04 2.15 2.42 2js3A18 GLN 55 HB3 0.03 -0.03 -0.06 -0.04 2.02 1.91 2js3A18 GLN 55 HG2 0.05 0.01 -0.25 -0.04 2.40 2.17 2js3A18 GLN 55 HG3 0.01 0.00 -0.06 -0.04 2.39 2.30 2js3A18 GLN 55 HE21 -0.00 -0.00 -0.10 -0.04 6.97 6.82 2js3A18 GLN 55 HE22 -0.00 0.01 -0.13 -0.04 7.69 7.53 2js3A18 CYS 56 H 0.05 0.70 0.29 -0.55 8.50 9.00 2js3A18 CYS 56 HA 0.04 0.12 0.96 -0.75 4.58 4.96 2js3A18 CYS 56 HB2 0.05 0.12 0.12 -0.04 2.97 3.22 2js3A18 CYS 56 HB3 0.04 -0.04 0.37 -0.04 2.97 3.30 2js3A18 LYS 57 H 0.03 0.36 0.14 -0.55 8.42 8.39 2js3A18 LYS 57 HA 0.02 0.11 0.28 -0.75 4.32 3.98 2js3A18 LYS 57 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2js3A18 LYS 57 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 2js3A18 LYS 57 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 2js3A18 LYS 57 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2js3A18 LYS 57 HD2 0.02 0.05 0.17 -0.04 1.69 1.89 2js3A18 LYS 57 HD3 0.02 -0.19 0.23 -0.04 1.68 1.70 2js3A18 LYS 57 HE2 0.02 0.34 0.25 -0.04 2.99 3.56 2js3A18 LYS 57 HE3 0.01 -0.07 0.01 -0.04 2.99 2.91 2js3A18 LEU 58 H 0.02 -0.08 -0.66 -0.55 8.37 7.10 2js3A18 LEU 58 HA 0.01 0.22 0.58 -0.75 4.35 4.41 2js3A18 LEU 58 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2js3A18 LEU 58 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2js3A18 LEU 58 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2js3A18 LEU 58 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2js3A18 LEU 58 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2js3A18 CYS 59 H 0.03 0.00 0.05 -0.55 8.50 8.03 2js3A18 CYS 59 HA 0.03 0.18 0.78 -0.75 4.58 4.82 2js3A18 CYS 59 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 2js3A18 CYS 59 HB3 0.04 -0.03 0.09 -0.04 2.97 3.04 2js3A18 GLY 60 H 0.03 0.17 0.07 -0.55 8.43 8.15 2js3A18 GLY 60 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 2js3A18 GLY 60 HA3 0.02 0.18 0.81 -0.51 4.01 4.51 2js3A18 ALA 61 H 0.03 0.16 0.24 -0.55 8.40 8.28 2js3A18 ALA 61 HA 0.03 0.24 0.96 -0.75 4.34 4.81 2js3A18 ALA 61 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 2js3A18 SER 62 H 0.03 0.21 0.15 -0.55 8.46 8.31 2js3A18 SER 62 HA 0.07 0.20 1.01 -0.75 4.49 5.01 2js3A18 SER 62 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.90 2js3A18 SER 62 HB3 0.04 0.00 0.07 -0.04 3.93 4.01 2js3A18 VAL 63 H 0.12 0.75 0.36 -0.55 8.24 8.92 2js3A18 VAL 63 HA 0.08 0.25 0.95 -0.75 4.13 4.65 2js3A18 VAL 63 HB 0.13 -0.07 0.13 -0.04 2.12 2.28 2js3A18 VAL 63 HG13 0.05 -0.10 -0.06 -0.04 0.97 0.81 2js3A18 VAL 63 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 2js3A18 PRO 64 HA 0.09 0.09 0.43 -0.51 4.44 4.54 2js3A18 PRO 64 HB2 0.04 0.07 0.06 -0.04 2.28 2.41 2js3A18 PRO 64 HB3 0.05 0.03 0.17 -0.04 2.02 2.23 2js3A18 PRO 64 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 2js3A18 PRO 64 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2js3A18 PRO 64 HD2 0.05 0.14 0.14 -0.04 3.68 3.97 2js3A18 PRO 64 HD3 0.07 0.20 0.21 -0.04 3.65 4.08 2js3A18 TRP 65 H 0.17 -0.06 -0.91 -0.55 7.97 6.62 2js3A18 TRP 65 HA -0.01 -0.02 0.21 -0.75 4.62 4.05 2js3A18 TRP 65 HB2 -0.03 -0.10 -0.27 -0.04 3.23 2.78 2js3A18 TRP 65 HB3 -0.08 0.42 -0.01 -0.04 3.23 3.52 2js3A18 TRP 65 HD1 -0.04 0.05 -0.11 -0.04 7.22 7.08 2js3A18 TRP 65 HE1 -0.02 0.00 -0.04 -0.04 10.20 10.10 2js3A18 TRP 65 HE3 -0.00 -0.02 -0.08 -0.04 7.59 7.45 2js3A18 TRP 65 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 2js3A18 TRP 65 HZ3 0.00 0.05 -0.07 -0.04 7.13 7.07 2js3A18 TRP 65 HH2 -0.00 0.05 -0.01 -0.04 7.19 7.18 2js3A18 LEU 66 H -1.47 0.13 -0.02 -0.55 8.37 6.46 2js3A18 LEU 66 HA -0.76 0.02 0.35 -0.75 4.35 3.20 2js3A18 LEU 66 HB2 -0.29 0.01 -0.26 -0.04 1.64 1.06 2js3A18 LEU 66 HB3 -0.16 0.06 0.26 -0.04 1.64 1.77 2js3A18 LEU 66 HG -0.08 0.02 -0.01 -0.04 1.64 1.52 2js3A18 LEU 66 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.65 2js3A18 LEU 66 HD23 -0.24 -0.00 0.02 -0.04 0.89 0.63 2js3A18 GLN 67 H -0.13 0.73 -0.14 -0.55 8.47 8.39 2js3A18 GLN 67 HA -0.10 0.03 0.56 -0.75 4.36 4.10 2js3A18 GLN 67 HB2 -0.04 0.06 0.08 -0.04 2.15 2.21 2js3A18 GLN 67 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 2js3A18 GLN 67 HG2 -0.03 -0.24 -0.24 -0.04 2.40 1.84 2js3A18 GLN 67 HG3 -0.03 0.02 0.02 -0.04 2.39 2.35 2js3A18 GLN 67 HE21 0.00 -0.05 -0.10 -0.04 6.97 6.78 2js3A18 GLN 67 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 2js3A18 THR 68 H -0.08 0.18 0.18 -0.55 8.28 8.01 2js3A18 THR 68 HA -0.07 0.16 0.41 -0.75 4.39 4.14 2js3A18 THR 68 HB -0.08 0.13 0.10 -0.04 4.32 4.43 2js3A18 THR 68 HG23 -0.04 -0.12 0.05 -0.04 1.22 1.06 2js3A18 GLY 69 H -0.03 0.06 -0.20 -0.55 8.43 7.71 2js3A18 GLY 69 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2js3A18 GLY 69 HA3 0.00 0.16 0.38 -0.51 4.01 4.04 2js3A18 ASP 70 H -0.02 -0.09 -0.50 -0.55 8.40 7.25 2js3A18 ASP 70 HA -0.01 -0.04 0.25 -0.75 4.63 4.07 2js3A18 ASP 70 HB2 -0.01 -0.07 -0.06 -0.04 2.71 2.53 2js3A18 ASP 70 HB3 -0.00 0.21 0.05 -0.04 2.70 2.92 2js3A18 GLU 71 H 0.00 0.02 -0.09 -0.55 8.60 7.98 2js3A18 GLU 71 HA 0.02 -0.01 0.28 -0.75 4.29 3.83 2js3A18 GLU 71 HB2 0.03 0.09 -0.08 -0.04 2.09 2.08 2js3A18 GLU 71 HB3 0.05 0.03 0.04 -0.04 1.99 2.06 2js3A18 GLU 71 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2js3A18 GLU 71 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.13 2js3A18 ILE 72 H 0.02 0.05 -0.15 -0.55 8.25 7.62 2js3A18 ILE 72 HA 0.01 0.10 0.35 -0.75 4.18 3.89 2js3A18 ILE 72 HB 0.02 0.04 0.03 -0.04 1.89 1.94 2js3A18 ILE 72 HG12 0.02 0.13 -0.22 -0.04 1.49 1.38 2js3A18 ILE 72 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 2js3A18 ILE 72 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 2js3A18 ILE 72 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2js3A18 LYS 73 H -0.01 0.09 0.14 -0.55 8.42 8.09 2js3A18 LYS 73 HA -0.07 0.03 0.38 -0.75 4.32 3.91 2js3A18 LYS 73 HB2 -0.04 0.02 0.17 -0.04 1.87 1.97 2js3A18 LYS 73 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 2js3A18 LYS 73 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.31 2js3A18 LYS 73 HG3 -0.17 0.14 -0.13 -0.04 1.46 1.26 2js3A18 LYS 73 HD2 -0.22 -0.03 0.08 -0.04 1.69 1.48 2js3A18 LYS 73 HD3 -0.09 0.00 0.05 -0.04 1.68 1.60 2js3A18 LYS 73 HE2 -0.11 -0.03 0.01 -0.04 2.99 2.83 2js3A18 LYS 73 HE3 -0.28 0.03 0.01 -0.04 2.99 2.71 2js3A18 HIS 74 H -0.17 0.09 0.18 -0.55 8.41 7.96 2js3A18 HIS 74 HA 0.01 0.03 0.34 -0.75 4.63 4.26 2js3A18 HIS 74 HB2 0.01 -0.03 -0.00 -0.04 3.26 3.20 2js3A18 HIS 74 HB3 0.01 0.08 0.04 -0.04 3.20 3.28 2js3A18 HIS 74 HD2 0.01 -0.03 -0.94 -0.04 6.97 5.96 2js3A18 HIS 74 HE1 0.01 0.03 -0.02 -0.04 7.75 7.71 2js3A18 ALA 75 H 0.12 0.08 0.13 -0.55 8.40 8.18 2js3A18 ALA 75 HA 0.04 0.17 0.84 -0.75 4.34 4.64 2js3A18 ALA 75 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 2js3A18 ASP 76 H 0.07 0.22 0.14 -0.55 8.40 8.29 2js3A18 ASP 76 HA 0.26 0.11 0.27 -0.75 4.63 4.53 2js3A18 ASP 76 HB2 0.08 0.05 0.09 -0.04 2.71 2.89 2js3A18 ASP 76 HB3 0.07 0.02 0.00 -0.04 2.70 2.75 2js3A18 ASP 77 H 0.05 -0.00 -0.25 -0.55 8.40 7.65 2js3A18 ASP 77 HA 0.03 0.15 0.54 -0.75 4.63 4.59 2js3A18 ASP 77 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2js3A18 ASP 77 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 2js3A18 CYS 78 H 0.04 0.10 -0.29 -0.55 8.50 7.81 2js3A18 CYS 78 HA 0.01 0.21 0.45 -0.75 4.58 4.50 2js3A18 CYS 78 HB2 0.02 0.01 0.01 -0.04 2.97 2.96 2js3A18 CYS 78 HB3 0.03 0.09 0.07 -0.04 2.97 3.11 2js3A18 PRO 79 HA -0.01 0.11 0.31 -0.51 4.44 4.35 2js3A18 PRO 79 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 2js3A18 PRO 79 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2js3A18 PRO 79 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 2js3A18 PRO 79 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 2js3A18 PRO 79 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 2js3A18 PRO 79 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 2js3A18 VAL 80 H -0.01 0.11 -0.89 -0.55 8.24 6.91 2js3A18 VAL 80 HA -0.02 0.07 0.41 -0.75 4.13 3.83 2js3A18 VAL 80 HB -0.02 0.09 -0.01 -0.04 2.12 2.13 2js3A18 VAL 80 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 2js3A18 VAL 80 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 2js3A18 VAL 81 H -0.07 0.47 -0.17 -0.55 8.24 7.91 2js3A18 VAL 81 HA -0.22 0.07 0.41 -0.75 4.13 3.64 2js3A18 VAL 81 HB -0.11 -0.00 -0.01 -0.04 2.12 1.96 2js3A18 VAL 81 HG13 -0.33 0.02 0.01 -0.04 0.97 0.64 2js3A18 VAL 81 HG23 -0.03 0.13 -0.02 -0.04 0.95 0.99 2js3A18 ILE 82 H -0.04 0.15 -0.35 -0.55 8.25 7.47 2js3A18 ILE 82 HA -0.02 0.09 0.44 -0.75 4.18 3.93 2js3A18 ILE 82 HB -0.01 0.12 0.10 -0.04 1.89 2.06 2js3A18 ILE 82 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.41 2js3A18 ILE 82 HG13 -0.00 0.02 0.01 -0.04 1.21 1.20 2js3A18 ILE 82 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2js3A18 ILE 82 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 2js3A18 ALA 83 H -0.03 0.51 -0.09 -0.55 8.40 8.25 2js3A18 ALA 83 HA -0.01 0.01 0.37 -0.75 4.34 3.96 2js3A18 ALA 83 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 2js3A18 LYS 84 H -0.04 0.54 -0.20 -0.55 8.42 8.17 2js3A18 LYS 84 HA -0.02 0.02 0.33 -0.75 4.32 3.90 2js3A18 LYS 84 HB2 -0.06 0.10 0.12 -0.04 1.87 1.98 2js3A18 LYS 84 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.67 2js3A18 LYS 84 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 2js3A18 LYS 84 HG3 -0.05 0.14 0.05 -0.04 1.46 1.57 2js3A18 LYS 84 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.53 2js3A18 LYS 84 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2js3A18 LYS 84 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2js3A18 LYS 84 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2js3A18 GLN 85 H -0.03 0.41 -0.22 -0.55 8.47 8.08 2js3A18 GLN 85 HA -0.01 0.03 0.17 -0.75 4.36 3.80 2js3A18 GLN 85 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 2js3A18 GLN 85 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 2js3A18 GLN 85 HG2 -0.01 0.12 0.24 -0.04 2.40 2.71 2js3A18 GLN 85 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.17 2js3A18 GLN 85 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2js3A18 GLN 85 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2js3A18 ILE 86 H -0.01 0.44 -0.42 -0.55 8.25 7.71 2js3A18 ILE 86 HA 0.00 0.05 0.56 -0.75 4.18 4.04 2js3A18 ILE 86 HB -0.00 0.10 0.13 -0.04 1.89 2.07 2js3A18 ILE 86 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.39 2js3A18 ILE 86 HG13 0.00 0.26 0.06 -0.04 1.21 1.49 2js3A18 ILE 86 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 2js3A18 ILE 86 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.73 2js3A18 LEU 87 H -0.01 0.48 0.01 -0.55 8.37 8.31 2js3A18 LEU 87 HA -0.00 0.06 0.41 -0.75 4.35 4.06 2js3A18 LEU 87 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2js3A18 LEU 87 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 2js3A18 LEU 87 HG -0.01 0.33 0.18 -0.04 1.64 2.10 2js3A18 LEU 87 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.65 2js3A18 LEU 87 HD23 -0.01 -0.06 -0.15 -0.04 0.89 0.63 2js3A18 SER 88 H -0.01 0.37 -0.45 -0.55 8.46 7.82 2js3A18 SER 88 HA -0.01 0.16 0.80 -0.75 4.49 4.68 2js3A18 SER 88 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.81 2js3A18 SER 88 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.92 2js3A18 SER 89 H -0.01 0.27 -0.45 -0.55 8.46 7.73 2js3A18 SER 89 HA -0.02 0.04 0.63 -0.75 4.49 4.38 2js3A18 SER 89 HB2 -0.04 -0.09 0.07 -0.04 3.95 3.85 2js3A18 SER 89 HB3 -0.02 0.17 0.17 -0.04 3.93 4.20 2js3A18 ARG 90 H -0.02 0.28 0.13 -0.55 8.46 8.29 2js3A18 ARG 90 HA -0.01 0.15 0.63 -0.75 4.34 4.36 2js3A18 ARG 90 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.79 2js3A18 ARG 90 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.77 2js3A18 ARG 90 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.51 2js3A18 ARG 90 HG3 -0.01 0.11 -0.12 -0.04 1.67 1.61 2js3A18 ARG 90 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2js3A18 ARG 90 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2js3A18 PRO 91 HA -0.01 0.04 0.40 -0.51 4.44 4.36 2js3A18 PRO 91 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 2js3A18 PRO 91 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 2js3A18 PRO 91 HG2 0.02 0.02 0.14 -0.04 2.03 2.17 2js3A18 PRO 91 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 2js3A18 PRO 91 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2js3A18 PRO 91 HD3 -0.00 0.18 0.19 -0.04 3.65 3.97 2js3A18 LYS 92 H -0.02 0.30 0.22 -0.55 8.42 8.37 2js3A18 LYS 92 HA 0.01 0.08 0.40 -0.75 4.32 4.06 2js3A18 LYS 92 HB2 0.01 -0.22 0.14 -0.04 1.87 1.75 2js3A18 LYS 92 HB3 0.01 0.15 -0.07 -0.04 1.79 1.84 2js3A18 LYS 92 HG2 -0.01 0.02 -0.40 -0.04 1.46 1.03 2js3A18 LYS 92 HG3 -0.02 0.10 -0.26 -0.04 1.46 1.24 2js3A18 LYS 92 HD2 0.00 -0.03 -0.40 -0.04 1.69 1.23 2js3A18 LYS 92 HD3 0.02 -0.20 -0.20 -0.04 1.68 1.26 2js3A18 LYS 92 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 2js3A18 LYS 92 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2js3A18 LEU 93 H 0.02 0.13 0.11 -0.55 8.37 8.09 2js3A18 LEU 93 HA 0.05 0.07 0.48 -0.75 4.35 4.20 2js3A18 LEU 93 HB2 0.05 -0.03 0.22 -0.04 1.64 1.84 2js3A18 LEU 93 HB3 0.07 0.03 0.04 -0.04 1.64 1.75 2js3A18 LEU 93 HG 0.03 0.02 0.06 -0.04 1.64 1.71 2js3A18 LEU 93 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2js3A18 LEU 93 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 2js3A18 HIS 94 H 0.08 0.21 0.10 -0.55 8.41 8.26 2js3A18 HIS 94 HA 0.01 0.15 0.29 -0.75 4.63 4.33 2js3A18 HIS 94 HB2 0.01 -0.02 -0.23 -0.04 3.26 2.98 2js3A18 HIS 94 HB3 0.01 -0.05 -0.10 -0.04 3.20 3.02 2js3A18 HIS 94 HD2 0.01 0.12 0.11 -0.04 6.97 7.17 2js3A18 HIS 94 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 2js3A18 ALA 95 H -0.02 0.20 0.04 -0.55 8.40 8.08 2js3A18 ALA 95 HA 0.02 0.12 0.43 -0.75 4.34 4.16 2js3A18 ALA 95 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 2js3A18 VAL 96 H 0.09 0.54 -0.71 -0.55 8.24 7.61 2js3A18 VAL 96 HA 0.05 0.26 0.73 -0.75 4.13 4.41 2js3A18 VAL 96 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2js3A18 VAL 96 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 2js3A18 VAL 96 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87