============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 46 1.000 19.079 -7.342 17.762 -99.200 -91.000 TYR 49 0.840 20.658 -7.192 8.962 -99.200 -91.000 TYR 54 0.840 25.602 -5.894 5.626 -99.200 -91.000 TRP 72 1.040 27.377 -3.146 -6.806 -99.200 -91.000 TRP6 72 1.020 27.549 -0.803 -7.077 -99.200 -91.000 PHE 81 1.000 24.286 2.453 -4.276 -99.200 -91.000 TYR 87 0.840 20.597 12.651 3.559 -99.200 -91.000 PHE 94 1.000 16.516 16.275 1.970 -99.200 -91.000 HIS 106 0.900 2.230 2.637 5.350 -99.200 -91.000 TYR 115 0.840 7.865 -3.481 14.167 -99.200 -91.000 PHE 124 1.000 23.222 -7.637 18.861 -99.200 -91.000 PHE 129 1.000 24.549 8.052 12.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3aA1 MET 1 HA 0.02 -0.00 0.29 -0.75 4.52 4.07 1j3aA1 MET 1 HB2 0.03 0.05 -0.07 -0.04 2.15 2.11 1j3aA1 MET 1 HB3 0.04 -0.04 0.02 -0.04 2.03 2.01 1j3aA1 MET 1 HG2 0.06 -0.03 -0.04 -0.04 2.63 2.58 1j3aA1 MET 1 HG3 0.05 -0.04 -0.40 -0.04 2.56 2.13 1j3aA1 MET 1 HE3 0.10 -0.00 -0.05 -0.04 2.10 2.11 1j3aA1 ARG 2 H -0.00 0.63 0.31 -0.55 8.46 8.85 1j3aA1 ARG 2 HA 0.00 0.15 0.96 -0.75 4.34 4.69 1j3aA1 ARG 2 HB2 -0.00 0.03 -0.04 -0.04 1.90 1.85 1j3aA1 ARG 2 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 1j3aA1 ARG 2 HG2 -0.02 -0.03 -0.20 -0.04 1.67 1.38 1j3aA1 ARG 2 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 1j3aA1 ARG 2 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1j3aA1 ARG 2 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1j3aA1 ILE 3 H -0.01 0.25 0.17 -0.55 8.25 8.11 1j3aA1 ILE 3 HA -0.10 0.25 1.01 -0.75 4.18 4.59 1j3aA1 ILE 3 HB -0.02 0.11 0.17 -0.04 1.89 2.11 1j3aA1 ILE 3 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.18 1j3aA1 ILE 3 HG13 0.01 -0.00 -0.17 -0.04 1.21 1.01 1j3aA1 ILE 3 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.51 1j3aA1 ILE 3 HD13 0.17 0.01 -0.07 -0.04 0.88 0.94 1j3aA1 ILE 4 H -0.08 0.76 0.40 -0.55 8.25 8.78 1j3aA1 ILE 4 HA -0.04 0.23 0.95 -0.75 4.18 4.57 1j3aA1 ILE 4 HB -0.05 -0.02 0.06 -0.04 1.89 1.83 1j3aA1 ILE 4 HG12 -0.03 0.01 -0.28 -0.04 1.49 1.15 1j3aA1 ILE 4 HG13 -0.04 0.01 -0.37 -0.04 1.21 0.78 1j3aA1 ILE 4 HG23 -0.05 -0.02 -0.35 -0.04 0.93 0.47 1j3aA1 ILE 4 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.64 1j3aA1 ASN 5 H -0.02 0.83 0.25 -0.55 8.53 9.04 1j3aA1 ASN 5 HA -0.02 0.03 0.66 -0.75 4.76 4.67 1j3aA1 ASN 5 HB2 -0.00 0.03 0.01 -0.04 2.88 2.87 1j3aA1 ASN 5 HB3 -0.00 0.09 0.13 -0.04 2.79 2.96 1j3aA1 ASN 5 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1j3aA1 ASN 5 HD22 0.01 0.08 -0.04 -0.04 7.74 7.76 1j3aA1 ALA 6 H -0.02 0.63 0.19 -0.55 8.40 8.65 1j3aA1 ALA 6 HA -0.04 0.11 0.40 -0.75 4.34 4.06 1j3aA1 ALA 6 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1j3aA1 ASP 7 H -0.00 0.03 -0.44 -0.55 8.40 7.44 1j3aA1 ASP 7 HA 0.00 -0.00 0.27 -0.75 4.63 4.14 1j3aA1 ASP 7 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 1j3aA1 ASP 7 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1j3aA1 GLY 8 H -0.02 0.47 0.25 -0.55 8.43 8.59 1j3aA1 GLY 8 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.76 1j3aA1 GLY 8 HA3 0.01 0.05 0.47 -0.51 4.01 4.03 1j3aA1 LEU 9 H -0.05 0.57 -0.19 -0.55 8.37 8.16 1j3aA1 LEU 9 HA -0.09 0.24 0.75 -0.75 4.35 4.50 1j3aA1 LEU 9 HB2 -0.06 0.00 0.04 -0.04 1.64 1.58 1j3aA1 LEU 9 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.42 1j3aA1 LEU 9 HG -0.07 0.14 -0.33 -0.04 1.64 1.33 1j3aA1 LEU 9 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1j3aA1 LEU 9 HD23 -0.31 -0.03 -0.26 -0.04 0.89 0.26 1j3aA1 ILE 10 H -0.07 0.81 0.32 -0.55 8.25 8.76 1j3aA1 ILE 10 HA -0.06 0.12 0.58 -0.75 4.18 4.08 1j3aA1 ILE 10 HB -0.03 -0.01 0.22 -0.04 1.89 2.02 1j3aA1 ILE 10 HG12 -0.06 -0.06 -0.00 -0.04 1.49 1.32 1j3aA1 ILE 10 HG13 -0.06 0.16 0.02 -0.04 1.21 1.28 1j3aA1 ILE 10 HG23 -0.01 -0.07 0.00 -0.04 0.93 0.81 1j3aA1 ILE 10 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 1j3aA1 LEU 11 H -0.01 0.83 0.45 -0.55 8.37 9.09 1j3aA1 LEU 11 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1j3aA1 LEU 11 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1j3aA1 LEU 11 HB3 0.04 -0.05 0.15 -0.04 1.64 1.75 1j3aA1 LEU 11 HG 0.05 0.03 -0.27 -0.04 1.64 1.41 1j3aA1 LEU 11 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1j3aA1 LEU 11 HD23 0.09 0.01 -0.10 -0.04 0.89 0.84 1j3aA1 GLY 12 H 0.02 0.11 -0.06 -0.55 8.43 7.95 1j3aA1 GLY 12 HA2 0.02 0.13 0.38 -0.51 4.01 4.02 1j3aA1 GLY 12 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1j3aA1 ARG 13 H -0.01 0.13 -0.21 -0.55 8.46 7.81 1j3aA1 ARG 13 HA -0.01 0.09 0.45 -0.75 4.34 4.11 1j3aA1 ARG 13 HB2 -0.03 0.07 0.12 -0.04 1.90 2.03 1j3aA1 ARG 13 HB3 -0.03 -0.01 -0.05 -0.04 1.80 1.67 1j3aA1 ARG 13 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1j3aA1 ARG 13 HG3 -0.01 -0.10 0.03 -0.04 1.67 1.55 1j3aA1 ARG 13 HD2 -0.02 -0.01 0.08 -0.04 3.22 3.23 1j3aA1 ARG 13 HD3 -0.02 0.09 -0.04 -0.04 3.22 3.21 1j3aA1 LEU 14 H -0.03 0.59 -0.10 -0.55 8.37 8.29 1j3aA1 LEU 14 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 1j3aA1 LEU 14 HB2 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1j3aA1 LEU 14 HB3 -0.02 0.10 0.05 -0.04 1.64 1.73 1j3aA1 LEU 14 HG -0.02 0.04 -0.33 -0.04 1.64 1.29 1j3aA1 LEU 14 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1j3aA1 LEU 14 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1j3aA1 ALA 15 H -0.01 0.63 -0.16 -0.55 8.40 8.32 1j3aA1 ALA 15 HA -0.00 -0.00 0.33 -0.75 4.34 3.92 1j3aA1 ALA 15 HB3 0.00 0.03 -0.04 -0.04 1.41 1.37 1j3aA1 SER 16 H -0.00 0.44 -0.18 -0.55 8.46 8.17 1j3aA1 SER 16 HA 0.00 0.08 0.43 -0.75 4.49 4.25 1j3aA1 SER 16 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1j3aA1 SER 16 HB3 -0.00 0.04 0.13 -0.04 3.93 4.05 1j3aA1 ARG 17 H -0.01 0.49 -0.15 -0.55 8.46 8.24 1j3aA1 ARG 17 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1j3aA1 ARG 17 HB2 -0.02 0.11 0.13 -0.04 1.90 2.08 1j3aA1 ARG 17 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.66 1j3aA1 ARG 17 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 1j3aA1 ARG 17 HG3 -0.02 -0.10 -0.02 -0.04 1.67 1.48 1j3aA1 ARG 17 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1j3aA1 ARG 17 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1j3aA1 VAL 18 H -0.01 0.59 -0.12 -0.55 8.24 8.15 1j3aA1 VAL 18 HA -0.01 0.01 0.43 -0.75 4.13 3.81 1j3aA1 VAL 18 HB -0.01 0.08 0.07 -0.04 2.12 2.22 1j3aA1 VAL 18 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.74 1j3aA1 VAL 18 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1j3aA1 ALA 19 H 0.01 0.56 -0.22 -0.55 8.40 8.20 1j3aA1 ALA 19 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1j3aA1 ALA 19 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1j3aA1 LYS 20 H 0.01 0.37 -0.29 -0.55 8.42 7.95 1j3aA1 LYS 20 HA 0.02 0.02 0.39 -0.75 4.32 3.99 1j3aA1 LYS 20 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1j3aA1 LYS 20 HB3 0.00 0.11 0.10 -0.04 1.79 1.96 1j3aA1 LYS 20 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1j3aA1 LYS 20 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1j3aA1 LYS 20 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1j3aA1 LYS 20 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1j3aA1 LYS 20 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1j3aA1 LYS 20 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1j3aA1 MET 21 H 0.01 0.39 -0.22 -0.55 8.47 8.09 1j3aA1 MET 21 HA 0.01 -0.01 0.37 -0.75 4.52 4.14 1j3aA1 MET 21 HB2 0.00 0.15 0.12 -0.04 2.15 2.39 1j3aA1 MET 21 HB3 0.00 -0.05 -0.07 -0.04 2.03 1.88 1j3aA1 MET 21 HG2 -0.00 -0.06 -0.01 -0.04 2.63 2.52 1j3aA1 MET 21 HG3 -0.00 0.24 0.07 -0.04 2.56 2.82 1j3aA1 MET 21 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.93 1j3aA1 LEU 22 H 0.02 0.57 -0.17 -0.55 8.37 8.24 1j3aA1 LEU 22 HA 0.02 0.24 0.45 -0.75 4.35 4.30 1j3aA1 LEU 22 HB2 0.05 0.07 0.09 -0.04 1.64 1.80 1j3aA1 LEU 22 HB3 0.06 0.02 -0.04 -0.04 1.64 1.63 1j3aA1 LEU 22 HG 0.02 0.09 -0.02 -0.04 1.64 1.69 1j3aA1 LEU 22 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.75 1j3aA1 LEU 22 HD23 0.00 0.07 -0.09 -0.04 0.89 0.83 1j3aA1 LEU 23 H 0.03 0.51 -0.16 -0.55 8.37 8.20 1j3aA1 LEU 23 HA 0.04 0.02 0.45 -0.75 4.35 4.12 1j3aA1 LEU 23 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1j3aA1 LEU 23 HB3 0.03 -0.09 0.04 -0.04 1.64 1.58 1j3aA1 LEU 23 HG 0.05 0.11 0.05 -0.04 1.64 1.81 1j3aA1 LEU 23 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1j3aA1 LEU 23 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1j3aA1 GLU 24 H 0.02 0.37 -0.41 -0.55 8.60 8.04 1j3aA1 GLU 24 HA 0.02 0.06 0.64 -0.75 4.29 4.25 1j3aA1 GLU 24 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1j3aA1 GLU 24 HB3 0.01 -0.08 0.17 -0.04 1.99 2.04 1j3aA1 GLU 24 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.23 1j3aA1 GLU 24 HG3 0.01 0.35 0.05 -0.04 2.34 2.71 1j3aA1 GLY 25 H 0.02 0.42 -0.58 -0.55 8.43 7.75 1j3aA1 GLY 25 HA2 0.02 0.02 0.25 -0.51 4.01 3.80 1j3aA1 GLY 25 HA3 0.02 0.04 0.57 -0.51 4.01 4.13 1j3aA1 GLU 26 H 0.01 0.42 -0.05 -0.55 8.60 8.44 1j3aA1 GLU 26 HA 0.01 0.07 0.59 -0.75 4.29 4.20 1j3aA1 GLU 26 HB2 0.01 0.04 -0.14 -0.04 2.09 1.96 1j3aA1 GLU 26 HB3 0.00 -0.01 -0.12 -0.04 1.99 1.82 1j3aA1 GLU 26 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1j3aA1 GLU 26 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 1j3aA1 GLU 27 H 0.01 0.13 0.20 -0.55 8.60 8.39 1j3aA1 GLU 27 HA 0.00 0.28 0.81 -0.75 4.29 4.63 1j3aA1 GLU 27 HB2 0.02 -0.05 0.22 -0.04 2.09 2.24 1j3aA1 GLU 27 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1j3aA1 GLU 27 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1j3aA1 GLU 27 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 1j3aA1 VAL 28 H -0.02 0.65 0.29 -0.55 8.24 8.61 1j3aA1 VAL 28 HA -0.03 0.25 1.16 -0.75 4.13 4.76 1j3aA1 VAL 28 HB -0.03 -0.00 0.05 -0.04 2.12 2.10 1j3aA1 VAL 28 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.69 1j3aA1 VAL 28 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1j3aA1 VAL 29 H -0.07 0.64 0.37 -0.55 8.24 8.62 1j3aA1 VAL 29 HA -0.10 0.27 1.06 -0.75 4.13 4.61 1j3aA1 VAL 29 HB -0.25 -0.04 0.08 -0.04 2.12 1.86 1j3aA1 VAL 29 HG13 -0.59 -0.04 -0.25 -0.04 0.97 0.06 1j3aA1 VAL 29 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1j3aA1 ILE 30 H -0.11 0.70 0.42 -0.55 8.25 8.70 1j3aA1 ILE 30 HA -0.07 0.25 1.12 -0.75 4.18 4.72 1j3aA1 ILE 30 HB -0.08 -0.08 0.22 -0.04 1.89 1.91 1j3aA1 ILE 30 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 1j3aA1 ILE 30 HG13 -0.07 0.04 -0.24 -0.04 1.21 0.90 1j3aA1 ILE 30 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1j3aA1 ILE 30 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1j3aA1 VAL 31 H -0.06 0.66 0.34 -0.55 8.24 8.62 1j3aA1 VAL 31 HA 0.04 0.19 0.97 -0.75 4.13 4.58 1j3aA1 VAL 31 HB -0.00 0.11 0.14 -0.04 2.12 2.32 1j3aA1 VAL 31 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.59 1j3aA1 VAL 31 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1j3aA1 ASN 32 H 0.02 0.73 0.13 -0.55 8.53 8.87 1j3aA1 ASN 32 HA 0.01 -0.23 0.43 -0.75 4.76 4.22 1j3aA1 ASN 32 HB2 -0.00 0.10 -0.14 -0.04 2.88 2.80 1j3aA1 ASN 32 HB3 0.01 -0.09 0.22 -0.04 2.79 2.89 1j3aA1 ASN 32 HD21 0.01 0.09 -0.07 -0.04 7.03 7.02 1j3aA1 ASN 32 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.61 1j3aA1 ALA 33 H 0.02 0.63 0.02 -0.55 8.40 8.52 1j3aA1 ALA 33 HA -0.00 0.15 0.26 -0.75 4.34 3.99 1j3aA1 ALA 33 HB3 0.01 0.02 -0.15 -0.04 1.41 1.24 1j3aA1 GLU 34 H 0.03 -0.01 -0.23 -0.55 8.60 7.84 1j3aA1 GLU 34 HA 0.04 0.08 0.40 -0.75 4.29 4.06 1j3aA1 GLU 34 HB2 0.07 -0.01 0.14 -0.04 2.09 2.25 1j3aA1 GLU 34 HB3 0.07 -0.07 0.09 -0.04 1.99 2.04 1j3aA1 GLU 34 HG2 0.04 0.12 -0.38 -0.04 2.34 2.08 1j3aA1 GLU 34 HG3 0.04 0.09 -0.03 -0.04 2.34 2.40 1j3aA1 LYS 35 H 0.02 0.48 -0.45 -0.55 8.42 7.92 1j3aA1 LYS 35 HA 0.04 0.13 0.86 -0.75 4.32 4.58 1j3aA1 LYS 35 HB2 0.01 0.14 0.05 -0.04 1.87 2.02 1j3aA1 LYS 35 HB3 0.02 -0.05 0.17 -0.04 1.79 1.89 1j3aA1 LYS 35 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 1j3aA1 LYS 35 HG3 0.02 -0.17 -0.07 -0.04 1.46 1.20 1j3aA1 LYS 35 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1j3aA1 LYS 35 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 1j3aA1 LYS 35 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 1j3aA1 LYS 35 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1j3aA1 ALA 36 H 0.01 0.25 -0.19 -0.55 8.40 7.91 1j3aA1 ALA 36 HA -0.03 0.24 0.66 -0.75 4.34 4.46 1j3aA1 ALA 36 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 1j3aA1 VAL 37 H -0.06 0.69 0.30 -0.55 8.24 8.63 1j3aA1 VAL 37 HA 0.02 0.19 1.19 -0.75 4.13 4.78 1j3aA1 VAL 37 HB -0.12 0.05 -0.05 -0.04 2.12 1.95 1j3aA1 VAL 37 HG13 -0.27 -0.00 -0.23 -0.04 0.97 0.43 1j3aA1 VAL 37 HG23 -0.27 -0.01 -0.33 -0.04 0.95 0.31 1j3aA1 ILE 38 H 0.08 0.72 0.31 -0.55 8.25 8.82 1j3aA1 ILE 38 HA 0.05 0.03 0.92 -0.75 4.18 4.43 1j3aA1 ILE 38 HB 0.06 -0.01 0.06 -0.04 1.89 1.95 1j3aA1 ILE 38 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 1j3aA1 ILE 38 HG13 0.02 -0.11 -0.39 -0.04 1.21 0.68 1j3aA1 ILE 38 HG23 0.14 0.04 -0.09 -0.04 0.93 0.98 1j3aA1 ILE 38 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.66 1j3aA1 THR 39 H 0.04 0.08 0.16 -0.55 8.28 8.02 1j3aA1 THR 39 HA 0.12 0.20 0.86 -0.75 4.39 4.81 1j3aA1 THR 39 HB 0.05 0.07 0.15 -0.04 4.32 4.54 1j3aA1 THR 39 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 1j3aA1 GLY 40 H 0.04 0.70 0.34 -0.55 8.43 8.96 1j3aA1 GLY 40 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 1j3aA1 GLY 40 HA3 -0.00 0.19 0.86 -0.51 4.01 4.56 1j3aA1 ASN 41 H -0.04 0.15 0.13 -0.55 8.53 8.22 1j3aA1 ASN 41 HA -0.09 0.13 0.58 -0.75 4.76 4.63 1j3aA1 ASN 41 HB2 -0.05 0.11 0.11 -0.04 2.88 3.01 1j3aA1 ASN 41 HB3 -0.06 -0.03 0.16 -0.04 2.79 2.82 1j3aA1 ASN 41 HD21 -0.07 0.04 0.04 -0.04 7.03 7.00 1j3aA1 ASN 41 HD22 -0.07 0.09 0.08 -0.04 7.74 7.79 1j3aA1 ARG 42 H -0.18 0.22 0.15 -0.55 8.46 8.10 1j3aA1 ARG 42 HA -0.46 0.09 0.27 -0.75 4.34 3.48 1j3aA1 ARG 42 HB2 -0.29 0.09 0.12 -0.04 1.90 1.78 1j3aA1 ARG 42 HB3 -0.26 -0.04 0.15 -0.04 1.80 1.61 1j3aA1 ARG 42 HG2 -0.83 0.01 -0.29 -0.04 1.67 0.53 1j3aA1 ARG 42 HG3 -0.98 -0.00 -0.02 -0.04 1.67 0.62 1j3aA1 ARG 42 HD2 -0.14 -0.00 0.00 -0.04 3.22 3.04 1j3aA1 ARG 42 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1j3aA1 GLU 43 H -0.20 0.11 -0.08 -0.55 8.60 7.88 1j3aA1 GLU 43 HA -0.18 0.12 0.39 -0.75 4.29 3.87 1j3aA1 GLU 43 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.98 1j3aA1 GLU 43 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 1j3aA1 GLU 43 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1j3aA1 GLU 43 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 1j3aA1 VAL 44 H -0.10 0.06 -0.33 -0.55 8.24 7.32 1j3aA1 VAL 44 HA -0.02 0.09 0.44 -0.75 4.13 3.89 1j3aA1 VAL 44 HB -0.05 0.05 0.12 -0.04 2.12 2.21 1j3aA1 VAL 44 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1j3aA1 VAL 44 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.89 1j3aA1 ILE 45 H -0.11 0.56 -0.12 -0.55 8.25 8.03 1j3aA1 ILE 45 HA 0.10 0.04 0.36 -0.75 4.18 3.93 1j3aA1 ILE 45 HB -0.18 0.07 0.00 -0.04 1.89 1.74 1j3aA1 ILE 45 HG12 0.06 0.01 -0.13 -0.04 1.49 1.39 1j3aA1 ILE 45 HG13 -0.04 0.03 -0.15 -0.04 1.21 1.01 1j3aA1 ILE 45 HG23 0.19 -0.01 -0.20 -0.04 0.93 0.87 1j3aA1 ILE 45 HD13 -0.02 -0.02 -0.54 -0.04 0.88 0.26 1j3aA1 PHE 46 H -0.16 0.57 -0.11 -0.55 8.34 8.09 1j3aA1 PHE 46 HA -0.03 0.02 0.35 -0.75 4.62 4.21 1j3aA1 PHE 46 HB2 -0.38 0.03 0.13 -0.04 3.15 2.89 1j3aA1 PHE 46 HB3 -0.97 0.03 -0.04 -0.04 3.06 2.04 1j3aA1 PHE 46 HD2 -0.46 -0.03 -0.08 -0.04 7.28 6.67 1j3aA1 PHE 46 HE2 -0.14 -0.06 -0.14 -0.04 7.38 6.99 1j3aA1 PHE 46 HZ -0.07 -0.05 -0.08 -0.04 7.32 7.08 1j3aA1 SER 47 H 0.09 0.49 -0.21 -0.55 8.46 8.28 1j3aA1 SER 47 HA 0.15 0.04 0.41 -0.75 4.49 4.33 1j3aA1 SER 47 HB2 0.04 0.07 0.18 -0.04 3.95 4.20 1j3aA1 SER 47 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 1j3aA1 LYS 48 H 0.06 0.59 -0.10 -0.55 8.42 8.43 1j3aA1 LYS 48 HA -0.04 0.01 0.38 -0.75 4.32 3.91 1j3aA1 LYS 48 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1j3aA1 LYS 48 HB3 0.00 0.09 0.16 -0.04 1.79 1.99 1j3aA1 LYS 48 HG2 -0.38 0.02 -0.20 -0.04 1.46 0.85 1j3aA1 LYS 48 HG3 -0.15 -0.02 0.03 -0.04 1.46 1.27 1j3aA1 LYS 48 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 1j3aA1 LYS 48 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.45 1j3aA1 LYS 48 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1j3aA1 LYS 48 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1j3aA1 TYR 49 H 0.27 0.50 -0.19 -0.55 8.29 8.33 1j3aA1 TYR 49 HA -0.02 0.06 0.55 -0.75 4.56 4.39 1j3aA1 TYR 49 HB2 0.16 0.09 0.08 -0.04 3.06 3.35 1j3aA1 TYR 49 HB3 0.16 0.02 -0.03 -0.04 2.98 3.08 1j3aA1 TYR 49 HD2 0.21 0.19 -0.01 -0.04 7.15 7.50 1j3aA1 TYR 49 HE2 0.17 -0.03 -0.07 -0.04 6.85 6.89 1j3aA1 LYS 50 H 0.21 0.43 -0.22 -0.55 8.42 8.29 1j3aA1 LYS 50 HA 0.15 0.04 0.44 -0.75 4.32 4.20 1j3aA1 LYS 50 HB2 0.33 0.07 0.10 -0.04 1.87 2.33 1j3aA1 LYS 50 HB3 0.16 0.07 0.20 -0.04 1.79 2.18 1j3aA1 LYS 50 HG2 0.14 -0.08 -0.02 -0.04 1.46 1.46 1j3aA1 LYS 50 HG3 0.08 -0.00 -0.14 -0.04 1.46 1.35 1j3aA1 LYS 50 HD2 0.05 0.03 0.10 -0.04 1.69 1.83 1j3aA1 LYS 50 HD3 0.05 -0.00 0.00 -0.04 1.68 1.69 1j3aA1 LYS 50 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1j3aA1 LYS 50 HE3 -0.08 0.05 0.02 -0.04 2.99 2.94 1j3aA1 GLN 51 H 0.04 0.50 -0.15 -0.55 8.47 8.31 1j3aA1 GLN 51 HA 0.01 0.04 0.46 -0.75 4.36 4.12 1j3aA1 GLN 51 HB2 -0.04 0.11 0.09 -0.04 2.15 2.27 1j3aA1 GLN 51 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.93 1j3aA1 GLN 51 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 1j3aA1 GLN 51 HG3 0.03 0.14 0.05 -0.04 2.39 2.56 1j3aA1 GLN 51 HE21 -0.00 -0.07 -0.06 -0.04 6.97 6.80 1j3aA1 GLN 51 HE22 0.02 0.00 -0.13 -0.04 7.69 7.54 1j3aA1 ARG 52 H -0.08 0.20 -0.37 -0.55 8.46 7.65 1j3aA1 ARG 52 HA -0.17 0.02 0.46 -0.75 4.34 3.90 1j3aA1 ARG 52 HB2 -0.40 0.09 0.12 -0.04 1.90 1.66 1j3aA1 ARG 52 HB3 -0.94 -0.04 0.04 -0.04 1.80 0.82 1j3aA1 ARG 52 HG2 -0.35 -0.06 0.02 -0.04 1.67 1.24 1j3aA1 ARG 52 HG3 -0.32 0.38 0.15 -0.04 1.67 1.83 1j3aA1 ARG 52 HD2 -0.84 -0.05 -0.05 -0.04 3.22 2.24 1j3aA1 ARG 52 HD3 -0.84 -0.02 -0.02 -0.04 3.22 2.30 1j3aA1 THR 53 H 0.05 0.28 -0.40 -0.55 8.28 7.67 1j3aA1 THR 53 HA 0.18 0.19 0.54 -0.75 4.39 4.54 1j3aA1 THR 53 HB 0.08 -0.04 0.02 -0.04 4.32 4.33 1j3aA1 THR 53 HG23 0.21 0.09 -0.06 -0.04 1.22 1.42 1j3aA1 TYR 67 HA 0.02 -0.10 0.26 -0.75 4.56 3.97 1j3aA1 TYR 67 HB2 0.02 0.27 0.07 -0.04 3.06 3.38 1j3aA1 TYR 67 HB3 0.04 -0.07 -0.15 -0.04 2.98 2.75 1j3aA1 TYR 67 HD2 0.07 0.03 -0.08 -0.04 7.15 7.13 1j3aA1 TYR 67 HE2 0.21 -0.06 -0.05 -0.04 6.85 6.91 1j3aA1 PRO 68 HA -0.10 0.03 0.42 -0.51 4.44 4.29 1j3aA1 PRO 68 HB2 -0.17 -0.18 -0.14 -0.04 2.28 1.75 1j3aA1 PRO 68 HB3 -0.16 0.03 0.03 -0.04 2.02 1.89 1j3aA1 PRO 68 HG2 -0.65 -0.00 -0.12 -0.04 2.03 1.22 1j3aA1 PRO 68 HG3 -0.37 0.11 -0.13 -0.04 2.03 1.60 1j3aA1 PRO 68 HD2 -1.36 0.13 0.13 -0.04 3.68 2.53 1j3aA1 PRO 68 HD3 -0.30 0.12 0.11 -0.04 3.65 3.53 1j3aA1 LYS 69 H -0.08 -0.01 0.16 -0.55 8.42 7.94 1j3aA1 LYS 69 HA 0.01 0.28 0.80 -0.75 4.32 4.65 1j3aA1 LYS 69 HB2 -0.06 -0.08 -0.05 -0.04 1.87 1.63 1j3aA1 LYS 69 HB3 -0.04 -0.03 -0.06 -0.04 1.79 1.62 1j3aA1 LYS 69 HG2 0.04 0.07 -0.16 -0.04 1.46 1.37 1j3aA1 LYS 69 HG3 0.01 0.12 -0.26 -0.04 1.46 1.29 1j3aA1 LYS 69 HD2 -0.03 -0.09 -0.11 -0.04 1.69 1.42 1j3aA1 LYS 69 HD3 -0.04 0.17 -0.17 -0.04 1.68 1.60 1j3aA1 LYS 69 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1j3aA1 LYS 69 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1j3aA1 ARG 70 H -0.10 0.01 0.08 -0.55 8.46 7.89 1j3aA1 ARG 70 HA -0.16 0.30 0.72 -0.75 4.34 4.44 1j3aA1 ARG 70 HB2 -0.17 0.06 0.14 -0.04 1.90 1.89 1j3aA1 ARG 70 HB3 -0.10 -0.21 -0.01 -0.04 1.80 1.43 1j3aA1 ARG 70 HG2 -0.80 -0.06 0.07 -0.04 1.67 0.84 1j3aA1 ARG 70 HG3 -0.59 -0.09 0.08 -0.04 1.67 1.04 1j3aA1 ARG 70 HD2 -0.89 0.04 0.03 -0.04 3.22 2.36 1j3aA1 ARG 70 HD3 -0.29 0.09 0.04 -0.04 3.22 3.01 1j3aA1 SER 71 H 0.04 0.61 0.10 -0.55 8.46 8.66 1j3aA1 SER 71 HA 0.01 0.16 0.18 -0.75 4.49 4.08 1j3aA1 SER 71 HB2 0.18 -0.10 0.05 -0.04 3.95 4.03 1j3aA1 SER 71 HB3 0.06 -0.01 -0.28 -0.04 3.93 3.67 1j3aA1 ASP 72 H 0.15 0.10 -0.17 -0.55 8.40 7.93 1j3aA1 ASP 72 HA 0.00 0.07 0.30 -0.75 4.63 4.26 1j3aA1 ASP 72 HB2 -0.04 0.21 -0.16 -0.04 2.71 2.69 1j3aA1 ASP 72 HB3 0.08 -0.14 -0.11 -0.04 2.70 2.49 1j3aA1 GLU 73 H -0.01 0.05 -0.33 -0.55 8.60 7.76 1j3aA1 GLU 73 HA -0.05 0.11 0.38 -0.75 4.29 3.97 1j3aA1 GLU 73 HB2 -0.09 0.02 0.05 -0.04 2.09 2.02 1j3aA1 GLU 73 HB3 -0.09 0.10 0.04 -0.04 1.99 1.99 1j3aA1 GLU 73 HG2 -0.04 -0.15 0.02 -0.04 2.34 2.13 1j3aA1 GLU 73 HG3 -0.07 0.04 0.04 -0.04 2.34 2.31 1j3aA1 ILE 74 H -0.06 0.46 -0.26 -0.55 8.25 7.85 1j3aA1 ILE 74 HA -0.14 0.12 0.35 -0.75 4.18 3.75 1j3aA1 ILE 74 HB -0.03 0.00 -0.01 -0.04 1.89 1.81 1j3aA1 ILE 74 HG12 -0.05 0.16 -0.20 -0.04 1.49 1.35 1j3aA1 ILE 74 HG13 -0.07 0.05 -0.36 -0.04 1.21 0.78 1j3aA1 ILE 74 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.75 1j3aA1 ILE 74 HD13 -0.06 -0.02 -0.30 -0.04 0.88 0.47 1j3aA1 VAL 75 H -0.02 0.43 -0.21 -0.55 8.24 7.89 1j3aA1 VAL 75 HA 0.01 0.02 0.38 -0.75 4.13 3.79 1j3aA1 VAL 75 HB -0.02 0.07 0.11 -0.04 2.12 2.23 1j3aA1 VAL 75 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.78 1j3aA1 VAL 75 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1j3aA1 ARG 76 H -0.03 0.51 -0.15 -0.55 8.46 8.24 1j3aA1 ARG 76 HA 0.03 0.03 0.35 -0.75 4.34 3.99 1j3aA1 ARG 76 HB2 -0.03 0.03 0.16 -0.04 1.90 2.02 1j3aA1 ARG 76 HB3 0.08 0.03 -0.04 -0.04 1.80 1.82 1j3aA1 ARG 76 HG2 -0.13 0.02 -0.04 -0.04 1.67 1.48 1j3aA1 ARG 76 HG3 -0.09 0.04 0.03 -0.04 1.67 1.60 1j3aA1 ARG 76 HD2 -0.17 -0.06 -0.01 -0.04 3.22 2.94 1j3aA1 ARG 76 HD3 -0.08 -0.08 -0.08 -0.04 3.22 2.94 1j3aA1 ARG 77 H -0.05 0.57 -0.20 -0.55 8.46 8.23 1j3aA1 ARG 77 HA -0.15 0.03 0.43 -0.75 4.34 3.89 1j3aA1 ARG 77 HB2 -0.17 0.00 0.12 -0.04 1.90 1.81 1j3aA1 ARG 77 HB3 -0.15 0.08 0.14 -0.04 1.80 1.83 1j3aA1 ARG 77 HG2 -0.11 0.04 -0.01 -0.04 1.67 1.54 1j3aA1 ARG 77 HG3 0.05 -0.02 -0.24 -0.04 1.67 1.43 1j3aA1 ARG 77 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.11 1j3aA1 ARG 77 HD3 -0.22 -0.05 0.11 -0.04 3.22 3.02 1j3aA1 THR 78 H 0.00 0.49 -0.22 -0.55 8.28 8.01 1j3aA1 THR 78 HA 0.04 0.03 0.40 -0.75 4.39 4.10 1j3aA1 THR 78 HB 0.03 0.08 0.11 -0.04 4.32 4.50 1j3aA1 THR 78 HG23 0.05 -0.04 -0.12 -0.04 1.22 1.07 1j3aA1 ILE 79 H 0.00 0.47 -0.21 -0.55 8.25 7.96 1j3aA1 ILE 79 HA -0.01 0.02 0.43 -0.75 4.18 3.87 1j3aA1 ILE 79 HB 0.08 0.14 0.10 -0.04 1.89 2.17 1j3aA1 ILE 79 HG12 0.01 -0.04 0.03 -0.04 1.49 1.44 1j3aA1 ILE 79 HG13 0.01 0.02 0.02 -0.04 1.21 1.21 1j3aA1 ILE 79 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 1j3aA1 ILE 79 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1j3aA1 ARG 80 H -0.15 0.44 -0.20 -0.55 8.46 8.00 1j3aA1 ARG 80 HA -0.59 0.01 0.39 -0.75 4.34 3.39 1j3aA1 ARG 80 HB2 -0.99 0.07 0.13 -0.04 1.90 1.07 1j3aA1 ARG 80 HB3 -0.63 0.11 0.12 -0.04 1.80 1.37 1j3aA1 ARG 80 HG2 -1.60 -0.04 -0.05 -0.04 1.67 -0.07 1j3aA1 ARG 80 HG3 -2.31 -0.02 0.05 -0.04 1.67 -0.64 1j3aA1 ARG 80 HD2 -3.26 -0.02 -0.03 -0.04 3.22 -0.13 1j3aA1 ARG 80 HD3 -1.43 0.00 -0.02 -0.04 3.22 1.72 1j3aA1 GLY 81 H -0.16 0.43 -0.32 -0.55 8.43 7.83 1j3aA1 GLY 81 HA2 -0.10 0.01 0.43 -0.51 4.01 3.83 1j3aA1 GLY 81 HA3 -0.06 0.01 0.31 -0.51 4.01 3.76 1j3aA1 MET 82 H -0.07 0.41 -0.54 -0.55 8.47 7.72 1j3aA1 MET 82 HA -0.01 0.10 0.77 -0.75 4.52 4.63 1j3aA1 MET 82 HB2 -0.01 0.11 0.03 -0.04 2.15 2.24 1j3aA1 MET 82 HB3 -0.00 -0.09 0.10 -0.04 2.03 2.00 1j3aA1 MET 82 HG2 -0.01 -0.02 -0.20 -0.04 2.63 2.36 1j3aA1 MET 82 HG3 -0.01 0.21 -0.01 -0.04 2.56 2.71 1j3aA1 MET 82 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 1j3aA1 LEU 83 H -0.05 0.37 -0.20 -0.55 8.37 7.95 1j3aA1 LEU 83 HA 0.04 0.17 0.79 -0.75 4.35 4.60 1j3aA1 LEU 83 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 1j3aA1 LEU 83 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 1j3aA1 LEU 83 HG 0.01 0.11 -0.07 -0.04 1.64 1.65 1j3aA1 LEU 83 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.90 1j3aA1 LEU 83 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 1j3aA1 PRO 84 HA 0.07 0.13 0.48 -0.51 4.44 4.61 1j3aA1 PRO 84 HB2 0.04 -0.11 0.20 -0.04 2.28 2.37 1j3aA1 PRO 84 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 1j3aA1 PRO 84 HG2 0.07 -0.12 -0.02 -0.04 2.03 1.91 1j3aA1 PRO 84 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 1j3aA1 PRO 84 HD2 0.07 0.15 0.13 -0.04 3.68 3.99 1j3aA1 PRO 84 HD3 0.05 0.20 0.12 -0.04 3.65 3.98 1j3aA1 TRP 85 H 0.24 1.00 -0.41 -0.55 7.97 8.26 1j3aA1 TRP 85 HA -0.09 0.02 0.17 -0.75 4.62 3.97 1j3aA1 TRP 85 HB2 -0.12 0.29 0.11 -0.04 3.23 3.47 1j3aA1 TRP 85 HB3 -0.07 -0.12 0.10 -0.04 3.23 3.10 1j3aA1 TRP 85 HD1 -0.07 -0.01 -0.05 -0.04 7.22 7.05 1j3aA1 TRP 85 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.03 1j3aA1 TRP 85 HE3 -0.13 -0.03 -0.10 -0.04 7.59 7.29 1j3aA1 TRP 85 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.32 1j3aA1 TRP 85 HZ3 0.07 0.00 -0.02 -0.04 7.13 7.14 1j3aA1 TRP 85 HH2 0.10 -0.00 -0.03 -0.04 7.19 7.22 1j3aA1 LYS 86 H 0.03 0.09 -0.16 -0.55 8.42 7.83 1j3aA1 LYS 86 HA -0.50 0.08 0.37 -0.75 4.32 3.52 1j3aA1 LYS 86 HB2 -0.10 0.00 0.08 -0.04 1.87 1.81 1j3aA1 LYS 86 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.66 1j3aA1 LYS 86 HG2 -0.08 -0.02 -0.00 -0.04 1.46 1.32 1j3aA1 LYS 86 HG3 -0.14 -0.00 0.08 -0.04 1.46 1.36 1j3aA1 LYS 86 HD2 -0.12 0.00 0.02 -0.04 1.69 1.55 1j3aA1 LYS 86 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 1j3aA1 LYS 86 HE2 -0.23 -0.01 0.02 -0.04 2.99 2.73 1j3aA1 LYS 86 HE3 -0.29 0.01 0.10 -0.04 2.99 2.77 1j3aA1 THR 87 H -0.04 0.57 -0.27 -0.55 8.28 7.99 1j3aA1 THR 87 HA -0.07 0.17 0.73 -0.75 4.39 4.47 1j3aA1 THR 87 HB -0.01 -0.15 0.20 -0.04 4.32 4.32 1j3aA1 THR 87 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1j3aA1 ASP 88 H -0.03 0.15 0.21 -0.55 8.40 8.18 1j3aA1 ASP 88 HA -0.03 0.16 0.51 -0.75 4.63 4.51 1j3aA1 ASP 88 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 1j3aA1 ASP 88 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 1j3aA1 ARG 89 H 0.01 0.05 -0.05 -0.55 8.46 7.92 1j3aA1 ARG 89 HA 0.04 0.14 0.47 -0.75 4.34 4.23 1j3aA1 ARG 89 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 1j3aA1 ARG 89 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1j3aA1 ARG 89 HG2 0.04 0.04 -0.06 -0.04 1.67 1.65 1j3aA1 ARG 89 HG3 0.03 0.04 0.08 -0.04 1.67 1.79 1j3aA1 ARG 89 HD2 0.02 0.08 0.03 -0.04 3.22 3.31 1j3aA1 ARG 89 HD3 0.02 -0.05 0.03 -0.04 3.22 3.17 1j3aA1 GLY 90 H 0.05 0.08 -0.39 -0.55 8.43 7.63 1j3aA1 GLY 90 HA2 0.13 0.07 0.34 -0.51 4.01 4.04 1j3aA1 GLY 90 HA3 0.16 0.16 -0.12 -0.51 4.01 3.70 1j3aA1 ARG 91 H 0.08 0.40 -0.18 -0.55 8.46 8.21 1j3aA1 ARG 91 HA 0.50 0.05 0.41 -0.75 4.34 4.55 1j3aA1 ARG 91 HB2 0.02 0.01 0.12 -0.04 1.90 2.02 1j3aA1 ARG 91 HB3 0.10 -0.05 -0.01 -0.04 1.80 1.80 1j3aA1 ARG 91 HG2 -0.45 -0.03 0.03 -0.04 1.67 1.18 1j3aA1 ARG 91 HG3 -0.23 0.36 0.07 -0.04 1.67 1.82 1j3aA1 ARG 91 HD2 -0.14 -0.06 -0.01 -0.04 3.22 2.97 1j3aA1 ARG 91 HD3 -0.42 -0.00 -0.03 -0.04 3.22 2.73 1j3aA1 LYS 92 H 0.09 0.38 -0.24 -0.55 8.42 8.10 1j3aA1 LYS 92 HA 0.09 0.02 0.40 -0.75 4.32 4.08 1j3aA1 LYS 92 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 1j3aA1 LYS 92 HB3 0.05 0.00 -0.00 -0.04 1.79 1.80 1j3aA1 LYS 92 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 1j3aA1 LYS 92 HG3 0.04 0.21 0.13 -0.04 1.46 1.79 1j3aA1 LYS 92 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1j3aA1 LYS 92 HD3 0.03 0.01 0.00 -0.04 1.68 1.67 1j3aA1 LYS 92 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1j3aA1 LYS 92 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1j3aA1 ALA 93 H 0.12 0.33 -0.33 -0.55 8.40 7.97 1j3aA1 ALA 93 HA 0.08 0.14 0.38 -0.75 4.34 4.17 1j3aA1 ALA 93 HB3 0.10 0.00 -0.05 -0.04 1.41 1.42 1j3aA1 PHE 94 H 0.32 0.52 -0.17 -0.55 8.34 8.46 1j3aA1 PHE 94 HA -0.00 -0.00 0.36 -0.75 4.62 4.22 1j3aA1 PHE 94 HB2 0.10 0.07 0.10 -0.04 3.15 3.39 1j3aA1 PHE 94 HB3 0.19 0.09 0.07 -0.04 3.06 3.37 1j3aA1 PHE 94 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.17 1j3aA1 PHE 94 HE2 -0.20 0.01 -0.01 -0.04 7.38 7.14 1j3aA1 PHE 94 HZ -0.23 -0.08 -0.11 -0.04 7.32 6.86 1j3aA1 ARG 95 H 0.15 0.36 -0.46 -0.55 8.46 7.96 1j3aA1 ARG 95 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 1j3aA1 ARG 95 HB2 0.09 -0.02 0.11 -0.04 1.90 2.04 1j3aA1 ARG 95 HB3 0.06 0.29 0.12 -0.04 1.80 2.23 1j3aA1 ARG 95 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.61 1j3aA1 ARG 95 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 1j3aA1 ARG 95 HD2 0.01 -0.01 0.08 -0.04 3.22 3.26 1j3aA1 ARG 95 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1j3aA1 ARG 96 H 0.01 0.44 -0.45 -0.55 8.46 7.91 1j3aA1 ARG 96 HA -0.02 0.06 0.66 -0.75 4.34 4.29 1j3aA1 ARG 96 HB2 0.02 0.22 0.16 -0.04 1.90 2.26 1j3aA1 ARG 96 HB3 0.00 -0.10 0.24 -0.04 1.80 1.91 1j3aA1 ARG 96 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.51 1j3aA1 ARG 96 HG3 0.03 0.10 -0.02 -0.04 1.67 1.73 1j3aA1 ARG 96 HD2 0.02 0.00 -0.39 -0.04 3.22 2.81 1j3aA1 ARG 96 HD3 0.02 -0.08 -0.10 -0.04 3.22 3.02 1j3aA1 LEU 97 H -0.16 0.39 -0.44 -0.55 8.37 7.62 1j3aA1 LEU 97 HA -0.09 0.27 1.06 -0.75 4.35 4.84 1j3aA1 LEU 97 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.51 1j3aA1 LEU 97 HB3 -0.31 0.18 0.14 -0.04 1.64 1.60 1j3aA1 LEU 97 HG -0.18 -0.09 -0.39 -0.04 1.64 0.93 1j3aA1 LEU 97 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.77 1j3aA1 LEU 97 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 1j3aA1 LYS 98 H -0.12 0.61 0.40 -0.55 8.42 8.76 1j3aA1 LYS 98 HA -0.25 0.14 0.81 -0.75 4.32 4.26 1j3aA1 LYS 98 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1j3aA1 LYS 98 HB3 -0.18 -0.08 0.00 -0.04 1.79 1.50 1j3aA1 LYS 98 HG2 -0.06 0.04 0.01 -0.04 1.46 1.40 1j3aA1 LYS 98 HG3 -0.04 0.10 -0.41 -0.04 1.46 1.07 1j3aA1 LYS 98 HD2 0.16 -0.01 -0.10 -0.04 1.69 1.69 1j3aA1 LYS 98 HD3 0.25 -0.08 -0.05 -0.04 1.68 1.76 1j3aA1 LYS 98 HE2 0.05 0.00 -0.04 -0.04 2.99 2.97 1j3aA1 LYS 98 HE3 0.04 0.09 -0.08 -0.04 2.99 3.00 1j3aA1 VAL 99 H -0.44 0.25 0.17 -0.55 8.24 7.66 1j3aA1 VAL 99 HA -0.22 0.22 1.11 -0.75 4.13 4.49 1j3aA1 VAL 99 HB -0.18 -0.01 0.07 -0.04 2.12 1.96 1j3aA1 VAL 99 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.77 1j3aA1 VAL 99 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.58 1j3aA1 TYR 100 H -0.03 0.72 0.37 -0.55 8.29 8.80 1j3aA1 TYR 100 HA -0.01 0.14 0.98 -0.75 4.56 4.91 1j3aA1 TYR 100 HB2 -0.04 0.02 0.04 -0.04 3.06 3.04 1j3aA1 TYR 100 HB3 -0.02 0.05 0.05 -0.04 2.98 3.03 1j3aA1 TYR 100 HD2 -0.08 0.01 -0.08 -0.04 7.15 6.96 1j3aA1 TYR 100 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1j3aA1 VAL 101 H 0.05 0.22 0.19 -0.55 8.24 8.15 1j3aA1 VAL 101 HA 0.02 -0.17 0.81 -0.75 4.13 4.04 1j3aA1 VAL 101 HB -0.07 0.01 0.08 -0.04 2.12 2.09 1j3aA1 VAL 101 HG13 0.16 -0.02 -0.00 -0.04 0.97 1.08 1j3aA1 VAL 101 HG23 -0.49 0.04 0.03 -0.04 0.95 0.49 1j3aA1 GLY 102 H -0.00 -0.06 0.20 -0.55 8.43 8.01 1j3aA1 GLY 102 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 1j3aA1 GLY 102 HA3 -0.03 0.15 0.40 -0.51 4.01 4.02 1j3aA1 ILE 103 H -0.01 0.21 0.06 -0.55 8.25 7.96 1j3aA1 ILE 103 HA 0.03 0.19 0.89 -0.75 4.18 4.54 1j3aA1 ILE 103 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 1j3aA1 ILE 103 HG12 0.01 0.03 -0.21 -0.04 1.49 1.28 1j3aA1 ILE 103 HG13 0.01 -0.22 -0.31 -0.04 1.21 0.65 1j3aA1 ILE 103 HG23 0.06 0.06 -0.24 -0.04 0.93 0.77 1j3aA1 ILE 103 HD13 0.01 0.03 -0.07 -0.04 0.88 0.82 1j3aA1 PRO 104 HA -0.06 0.05 0.42 -0.51 4.44 4.33 1j3aA1 PRO 104 HB2 -0.07 -0.02 -0.03 -0.04 2.28 2.12 1j3aA1 PRO 104 HB3 -0.19 0.05 0.08 -0.04 2.02 1.92 1j3aA1 PRO 104 HG2 -0.71 0.08 -0.01 -0.04 2.03 1.35 1j3aA1 PRO 104 HG3 -0.15 0.07 0.00 -0.04 2.03 1.91 1j3aA1 PRO 104 HD2 0.09 0.12 0.07 -0.04 3.68 3.91 1j3aA1 PRO 104 HD3 0.01 0.26 -0.21 -0.04 3.65 3.67 1j3aA1 LYS 105 H -0.09 0.15 0.17 -0.55 8.42 8.10 1j3aA1 LYS 105 HA -0.06 0.11 0.38 -0.75 4.32 4.00 1j3aA1 LYS 105 HB2 -0.07 0.01 0.18 -0.04 1.87 1.94 1j3aA1 LYS 105 HB3 -0.11 0.00 0.08 -0.04 1.79 1.73 1j3aA1 LYS 105 HG2 -0.06 0.03 0.01 -0.04 1.46 1.40 1j3aA1 LYS 105 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 1j3aA1 LYS 105 HD2 -0.04 -0.01 0.11 -0.04 1.69 1.70 1j3aA1 LYS 105 HD3 -0.04 0.00 0.06 -0.04 1.68 1.65 1j3aA1 LYS 105 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1j3aA1 LYS 105 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1j3aA1 GLU 106 H -0.28 0.06 -0.24 -0.55 8.60 7.59 1j3aA1 GLU 106 HA -0.25 0.11 0.34 -0.75 4.29 3.74 1j3aA1 GLU 106 HB2 -0.56 0.07 0.04 -0.04 2.09 1.61 1j3aA1 GLU 106 HB3 -0.34 -0.01 0.05 -0.04 1.99 1.65 1j3aA1 GLU 106 HG2 -1.30 -0.02 -0.19 -0.04 2.34 0.79 1j3aA1 GLU 106 HG3 -1.15 0.07 -0.12 -0.04 2.34 1.10 1j3aA1 PHE 107 H -0.15 0.46 -0.49 -0.55 8.34 7.61 1j3aA1 PHE 107 HA -0.04 0.23 0.87 -0.75 4.62 4.93 1j3aA1 PHE 107 HB2 -0.07 0.02 -0.11 -0.04 3.15 2.95 1j3aA1 PHE 107 HB3 -0.03 0.00 -0.01 -0.04 3.06 2.99 1j3aA1 PHE 107 HD2 -0.13 0.02 -0.11 -0.04 7.28 7.01 1j3aA1 PHE 107 HE2 -0.31 0.02 -0.13 -0.04 7.38 6.93 1j3aA1 PHE 107 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1j3aA1 GLN 108 H -0.01 0.35 -0.13 -0.55 8.47 8.13 1j3aA1 GLN 108 HA 0.04 0.04 0.31 -0.75 4.36 3.99 1j3aA1 GLN 108 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 1j3aA1 GLN 108 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1j3aA1 GLN 108 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.28 1j3aA1 GLN 108 HG3 -0.01 0.15 -0.17 -0.04 2.39 2.32 1j3aA1 GLN 108 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.85 1j3aA1 GLN 108 HE22 -0.02 0.25 -0.05 -0.04 7.69 7.83 1j3aA1 ASP 109 H -0.00 0.11 -0.36 -0.55 8.40 7.60 1j3aA1 ASP 109 HA 0.01 0.23 0.89 -0.75 4.63 5.01 1j3aA1 ASP 109 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 1j3aA1 ASP 109 HB3 -0.00 -0.00 0.14 -0.04 2.70 2.79 1j3aA1 LYS 110 H 0.05 0.38 -0.37 -0.55 8.42 7.93 1j3aA1 LYS 110 HA 0.03 0.14 0.79 -0.75 4.32 4.53 1j3aA1 LYS 110 HB2 0.12 0.07 -0.03 -0.04 1.87 1.99 1j3aA1 LYS 110 HB3 0.08 0.00 0.08 -0.04 1.79 1.90 1j3aA1 LYS 110 HG2 0.03 -0.01 -0.18 -0.04 1.46 1.27 1j3aA1 LYS 110 HG3 0.07 -0.05 -0.03 -0.04 1.46 1.41 1j3aA1 LYS 110 HD2 0.24 -0.03 -0.01 -0.04 1.69 1.85 1j3aA1 LYS 110 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 1j3aA1 LYS 110 HE2 -0.07 0.30 0.08 -0.04 2.99 3.26 1j3aA1 LYS 110 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1j3aA1 GLN 111 H 0.03 0.12 0.13 -0.55 8.47 8.20 1j3aA1 GLN 111 HA 0.02 0.07 0.56 -0.75 4.36 4.25 1j3aA1 GLN 111 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 1j3aA1 GLN 111 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 1j3aA1 GLN 111 HG2 0.01 -0.01 -0.26 -0.04 2.40 2.10 1j3aA1 GLN 111 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1j3aA1 GLN 111 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1j3aA1 GLN 111 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1j3aA1 LEU 112 H 0.01 0.16 0.18 -0.55 8.37 8.18 1j3aA1 LEU 112 HA -0.00 0.20 0.82 -0.75 4.35 4.62 1j3aA1 LEU 112 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 1j3aA1 LEU 112 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 1j3aA1 LEU 112 HG 0.02 0.18 -0.04 -0.04 1.64 1.76 1j3aA1 LEU 112 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1j3aA1 LEU 112 HD23 0.02 0.03 -0.29 -0.04 0.89 0.61 1j3aA1 GLU 113 H -0.01 0.79 0.40 -0.55 8.60 9.23 1j3aA1 GLU 113 HA 0.00 0.10 0.73 -0.75 4.29 4.37 1j3aA1 GLU 113 HB2 -0.02 0.02 0.03 -0.04 2.09 2.09 1j3aA1 GLU 113 HB3 -0.01 0.00 0.14 -0.04 1.99 2.09 1j3aA1 GLU 113 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 1j3aA1 GLU 113 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1j3aA1 THR 114 H -0.00 0.18 0.22 -0.55 8.28 8.13 1j3aA1 THR 114 HA -0.05 0.25 0.81 -0.75 4.39 4.65 1j3aA1 THR 114 HB 0.04 0.07 -0.09 -0.04 4.32 4.30 1j3aA1 THR 114 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.08 1j3aA1 ILE 115 H -0.22 0.27 -0.04 -0.55 8.25 7.71 1j3aA1 ILE 115 HA -0.07 0.21 0.82 -0.75 4.18 4.38 1j3aA1 ILE 115 HB -0.14 -0.03 0.10 -0.04 1.89 1.78 1j3aA1 ILE 115 HG12 -0.05 0.11 -0.13 -0.04 1.49 1.39 1j3aA1 ILE 115 HG13 -0.07 -0.05 -0.47 -0.04 1.21 0.58 1j3aA1 ILE 115 HG23 -0.06 -0.03 -0.08 -0.04 0.93 0.71 1j3aA1 ILE 115 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 1j3aA1 VAL 116 H -0.03 0.25 -0.01 -0.55 8.24 7.91 1j3aA1 VAL 116 HA 0.13 0.07 0.35 -0.75 4.13 3.92 1j3aA1 VAL 116 HB 0.10 0.07 0.00 -0.04 2.12 2.25 1j3aA1 VAL 116 HG13 0.09 0.02 0.02 -0.04 0.97 1.06 1j3aA1 VAL 116 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1j3aA1 GLU 117 H -0.03 0.09 -0.18 -0.55 8.60 7.94 1j3aA1 GLU 117 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1j3aA1 GLU 117 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 1j3aA1 GLU 117 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 1j3aA1 GLU 117 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1j3aA1 GLU 117 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1j3aA1 ALA 118 H -0.12 0.35 -0.46 -0.55 8.40 7.62 1j3aA1 ALA 118 HA -0.05 0.17 0.73 -0.75 4.34 4.44 1j3aA1 ALA 118 HB3 -0.10 -0.00 0.01 -0.04 1.41 1.27 1j3aA1 HIS 119 H -0.06 0.43 -0.20 -0.55 8.41 8.03 1j3aA1 HIS 119 HA -0.05 0.14 0.49 -0.75 4.63 4.46 1j3aA1 HIS 119 HB2 -0.02 0.17 0.16 -0.04 3.26 3.54 1j3aA1 HIS 119 HB3 -0.03 -0.17 0.02 -0.04 3.20 2.97 1j3aA1 HIS 119 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.93 1j3aA1 HIS 119 HE1 -0.01 -0.04 -0.10 -0.04 7.75 7.55 1j3aA1 VAL 120 H -0.00 0.59 0.38 -0.55 8.24 8.66 1j3aA1 VAL 120 HA -0.04 0.08 0.45 -0.75 4.13 3.87 1j3aA1 VAL 120 HB -0.23 0.01 0.04 -0.04 2.12 1.91 1j3aA1 VAL 120 HG13 -0.25 0.03 -0.04 -0.04 0.97 0.67 1j3aA1 VAL 120 HG23 -0.20 -0.01 -0.05 -0.04 0.95 0.65 1j3aA1 SER 121 H 0.02 0.07 -0.20 -0.55 8.46 7.81 1j3aA1 SER 121 HA 0.01 0.13 0.40 -0.75 4.49 4.27 1j3aA1 SER 121 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 1j3aA1 SER 121 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1j3aA1 ARG 122 H 0.03 0.32 -0.72 -0.55 8.46 7.54 1j3aA1 ARG 122 HA 0.01 0.11 0.53 -0.75 4.34 4.23 1j3aA1 ARG 122 HB2 0.03 0.11 -0.01 -0.04 1.90 1.99 1j3aA1 ARG 122 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 1j3aA1 ARG 122 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 1j3aA1 ARG 122 HG3 0.11 0.01 0.00 -0.04 1.67 1.75 1j3aA1 ARG 122 HD2 0.12 0.36 0.09 -0.04 3.22 3.74 1j3aA1 ARG 122 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1j3aA1 LEU 123 H 0.02 0.36 -0.46 -0.55 8.37 7.74 1j3aA1 LEU 123 HA 0.01 0.08 0.73 -0.75 4.35 4.42 1j3aA1 LEU 123 HB2 0.03 0.16 0.05 -0.04 1.64 1.84 1j3aA1 LEU 123 HB3 0.03 -0.13 -0.12 -0.04 1.64 1.37 1j3aA1 LEU 123 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 1j3aA1 LEU 123 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.88 1j3aA1 LEU 123 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1j3aA1 SER 124 H 0.01 0.08 0.10 -0.55 8.46 8.11 1j3aA1 SER 124 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1j3aA1 SER 124 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 1j3aA1 SER 124 HB3 0.01 0.02 0.03 -0.04 3.93 3.94 1j3aA1 ARG 125 H 0.02 0.02 -0.10 -0.55 8.46 7.84 1j3aA1 ARG 125 HA 0.02 0.27 0.83 -0.75 4.34 4.70 1j3aA1 ARG 125 HB2 0.01 0.03 -0.05 -0.04 1.90 1.84 1j3aA1 ARG 125 HB3 0.01 -0.06 0.13 -0.04 1.80 1.84 1j3aA1 ARG 125 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1j3aA1 ARG 125 HG3 0.00 0.05 -0.03 -0.04 1.67 1.65 1j3aA1 ARG 125 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1j3aA1 ARG 125 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 1j3aA1 PRO 126 HA 0.09 -0.04 0.49 -0.51 4.44 4.47 1j3aA1 PRO 126 HB2 0.17 -0.01 0.03 -0.04 2.28 2.43 1j3aA1 PRO 126 HB3 0.17 -0.02 -0.04 -0.04 2.02 2.09 1j3aA1 PRO 126 HG2 0.06 0.10 -0.03 -0.04 2.03 2.12 1j3aA1 PRO 126 HG3 0.05 -0.07 -0.14 -0.04 2.03 1.84 1j3aA1 PRO 126 HD2 0.05 0.09 0.02 -0.04 3.68 3.80 1j3aA1 PRO 126 HD3 0.03 0.22 -1.16 -0.04 3.65 2.70 1j3aA1 LYS 127 H 0.09 0.21 0.22 -0.55 8.42 8.39 1j3aA1 LYS 127 HA -0.06 0.16 0.82 -0.75 4.32 4.48 1j3aA1 LYS 127 HB2 -0.01 0.09 -0.05 -0.04 1.87 1.85 1j3aA1 LYS 127 HB3 0.00 -0.12 0.15 -0.04 1.79 1.78 1j3aA1 LYS 127 HG2 -0.07 0.12 -0.05 -0.04 1.46 1.42 1j3aA1 LYS 127 HG3 -0.08 0.03 0.11 -0.04 1.46 1.48 1j3aA1 LYS 127 HD2 -0.04 0.06 -0.02 -0.04 1.69 1.65 1j3aA1 LYS 127 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.45 1j3aA1 LYS 127 HE2 -0.08 -0.15 0.05 -0.04 2.99 2.77 1j3aA1 LYS 127 HE3 -0.07 0.06 0.04 -0.04 2.99 2.97 1j3aA1 TYR 128 H -0.34 0.29 0.19 -0.55 8.29 7.88 1j3aA1 TYR 128 HA -0.04 0.19 0.76 -0.75 4.56 4.73 1j3aA1 TYR 128 HB2 -0.01 0.03 -0.07 -0.04 3.06 2.97 1j3aA1 TYR 128 HB3 -0.01 -0.01 -0.36 -0.04 2.98 2.55 1j3aA1 TYR 128 HD2 -0.00 -0.03 -0.47 -0.04 7.15 6.61 1j3aA1 TYR 128 HE2 0.00 0.02 -0.15 -0.04 6.85 6.68 1j3aA1 VAL 129 H 0.18 0.57 0.35 -0.55 8.24 8.79 1j3aA1 VAL 129 HA 0.00 0.14 0.77 -0.75 4.13 4.29 1j3aA1 VAL 129 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 1j3aA1 VAL 129 HG13 -0.24 0.01 -0.15 -0.04 0.97 0.55 1j3aA1 VAL 129 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 1j3aA1 THR 130 H 0.11 0.10 0.18 -0.55 8.28 8.13 1j3aA1 THR 130 HA 0.10 0.30 0.91 -0.75 4.39 4.95 1j3aA1 THR 130 HB 0.07 0.23 0.27 -0.04 4.32 4.85 1j3aA1 THR 130 HG23 0.15 0.02 0.01 -0.04 1.22 1.36 1j3aA1 VAL 131 H 0.03 0.71 0.18 -0.55 8.24 8.61 1j3aA1 VAL 131 HA -0.03 0.08 0.38 -0.75 4.13 3.81 1j3aA1 VAL 131 HB 0.01 0.05 0.15 -0.04 2.12 2.29 1j3aA1 VAL 131 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1j3aA1 VAL 131 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1j3aA1 GLY 132 H 0.05 0.54 0.02 -0.55 8.43 8.48 1j3aA1 GLY 132 HA2 0.06 -0.05 0.42 -0.51 4.01 3.93 1j3aA1 GLY 132 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 1j3aA1 GLU 133 H 0.08 0.15 -0.32 -0.55 8.60 7.96 1j3aA1 GLU 133 HA 0.09 0.09 0.49 -0.75 4.29 4.21 1j3aA1 GLU 133 HB2 0.15 0.09 0.16 -0.04 2.09 2.44 1j3aA1 GLU 133 HB3 0.24 0.05 0.04 -0.04 1.99 2.28 1j3aA1 GLU 133 HG2 0.10 0.07 0.05 -0.04 2.34 2.52 1j3aA1 GLU 133 HG3 0.09 -0.07 0.07 -0.04 2.34 2.38 1j3aA1 VAL 134 H 0.09 0.33 -0.23 -0.55 8.24 7.88 1j3aA1 VAL 134 HA 0.11 0.05 0.42 -0.75 4.13 3.96 1j3aA1 VAL 134 HB -0.09 0.09 0.11 -0.04 2.12 2.18 1j3aA1 VAL 134 HG13 -0.22 0.02 -0.16 -0.04 0.97 0.57 1j3aA1 VAL 134 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1j3aA1 ALA 135 H 0.01 0.49 -0.09 -0.55 8.40 8.27 1j3aA1 ALA 135 HA -0.02 0.18 0.38 -0.75 4.34 4.13 1j3aA1 ALA 135 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1j3aA1 LYS 136 H 0.02 0.46 -0.20 -0.55 8.42 8.15 1j3aA1 LYS 136 HA -0.02 0.14 0.37 -0.75 4.32 4.06 1j3aA1 LYS 136 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 1j3aA1 LYS 136 HB3 0.03 0.04 0.14 -0.04 1.79 1.96 1j3aA1 LYS 136 HG2 -0.00 0.03 -0.19 -0.04 1.46 1.26 1j3aA1 LYS 136 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1j3aA1 LYS 136 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1j3aA1 LYS 136 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1j3aA1 LYS 136 HE2 0.05 0.06 -0.04 -0.04 2.99 3.02 1j3aA1 LYS 136 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1j3aA1 PHE 137 H -0.00 0.41 -0.22 -0.55 8.34 7.97 1j3aA1 PHE 137 HA -0.23 -0.00 0.40 -0.75 4.62 4.03 1j3aA1 PHE 137 HB2 -0.91 -0.04 0.14 -0.04 3.15 2.31 1j3aA1 PHE 137 HB3 -0.62 0.13 0.17 -0.04 3.06 2.70 1j3aA1 PHE 137 HD2 -0.33 0.02 -0.06 -0.04 7.28 6.88 1j3aA1 PHE 137 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1j3aA1 PHE 137 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1j3aA1 LEU 138 H -0.03 0.44 -0.19 -0.55 8.37 8.05 1j3aA1 LEU 138 HA -0.19 0.05 0.46 -0.75 4.35 3.92 1j3aA1 LEU 138 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1j3aA1 LEU 138 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1j3aA1 LEU 138 HG 0.13 0.11 0.01 -0.04 1.64 1.85 1j3aA1 LEU 138 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 1j3aA1 LEU 138 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.85 1j3aA1 GLY 139 H -0.11 0.29 -0.43 -0.55 8.43 7.63 1j3aA1 GLY 139 HA2 -0.10 0.03 0.26 -0.51 4.01 3.69 1j3aA1 GLY 139 HA3 -0.10 0.11 0.75 -0.51 4.01 4.26 1j3aA1 GLY 140 H -0.07 0.64 0.11 -0.55 8.43 8.57 1j3aA1 GLY 140 HA2 -0.12 -0.01 0.40 -0.51 4.01 3.77 1j3aA1 GLY 140 HA3 -0.11 0.17 0.16 -0.51 4.01 3.72 1j3aA1 LYS 141 H -0.27 0.06 0.10 -0.55 8.42 7.75 1j3aA1 LYS 141 HA -0.09 0.15 0.35 -0.75 4.32 3.97 1j3aA1 LYS 141 HB2 -0.28 0.04 0.14 -0.04 1.87 1.73 1j3aA1 LYS 141 HB3 -0.89 -0.12 0.05 -0.04 1.79 0.79 1j3aA1 LYS 141 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1j3aA1 LYS 141 HG3 0.12 -0.02 -0.04 -0.04 1.46 1.48 1j3aA1 LYS 141 HD2 -0.02 0.06 0.06 -0.04 1.69 1.75 1j3aA1 LYS 141 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1j3aA1 LYS 141 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 1j3aA1 LYS 141 HE3 0.06 -0.02 0.02 -0.04 2.99 3.00 1j3aA1 PHE 142 H -0.50 0.15 -0.22 -0.55 8.34 7.22 1j3aA1 PHE 142 HA 0.00 0.27 0.25 -0.75 4.62 4.39 1j3aA1 PHE 142 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 1j3aA1 PHE 142 HB3 0.01 0.26 -0.07 -0.04 3.06 3.23 1j3aA1 PHE 142 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 1j3aA1 PHE 142 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1j3aA1 PHE 142 HZ 0.02 0.08 0.01 -0.04 7.32 7.38