============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 13.369 -9.565 7.404 -99.200 -91.000 TYR 7 0.840 9.153 -4.552 5.674 -99.200 -91.000 PHE 15 1.000 1.339 12.392 -2.459 -99.200 -91.000 PHE 18 1.000 -4.066 7.731 -5.599 -99.200 -91.000 HIS 43 0.900 3.866 -14.707 4.963 -99.200 -91.000 TYR 54 0.840 -1.762 5.259 2.541 -99.200 -91.000 HIS 60 0.900 -3.819 -3.461 11.687 -99.200 -91.000 PHE 63 1.000 -2.463 -8.464 2.399 -99.200 -91.000 PHE 95 1.000 -8.133 -1.977 -1.978 -99.200 -91.000 PHE 104 1.000 9.441 -8.579 2.094 -99.200 -91.000 TYR 120 0.840 1.063 6.579 -4.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju3A1 MET 1 HA 0.13 -0.06 0.18 -0.75 4.52 4.01 2ju3A1 MET 1 HB2 0.13 -0.00 0.12 -0.04 2.15 2.35 2ju3A1 MET 1 HB3 0.20 -0.01 -0.00 -0.04 2.03 2.18 2ju3A1 MET 1 HG2 0.00 -0.02 0.04 -0.04 2.63 2.61 2ju3A1 MET 1 HG3 0.04 -0.01 0.05 -0.04 2.56 2.60 2ju3A1 MET 1 HE3 -0.30 0.03 0.02 -0.04 2.10 1.81 2ju3A1 ASN 2 H 0.18 0.15 0.05 -0.55 8.53 8.37 2ju3A1 ASN 2 HA 0.29 0.15 0.99 -0.75 4.76 5.44 2ju3A1 ASN 2 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 2ju3A1 ASN 2 HB3 0.10 -0.02 0.25 -0.04 2.79 3.08 2ju3A1 ASN 2 HD21 0.02 -0.01 0.07 -0.04 7.03 7.08 2ju3A1 ASN 2 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 2ju3A1 PHE 3 H 0.36 0.23 -0.05 -0.55 8.34 8.33 2ju3A1 PHE 3 HA 0.12 0.20 0.79 -0.75 4.62 4.98 2ju3A1 PHE 3 HB2 0.25 -0.03 -0.24 -0.04 3.15 3.09 2ju3A1 PHE 3 HB3 0.47 0.02 0.01 -0.04 3.06 3.53 2ju3A1 PHE 3 HD2 0.31 0.03 0.06 -0.04 7.28 7.64 2ju3A1 PHE 3 HE2 0.06 -0.04 0.03 -0.04 7.38 7.39 2ju3A1 PHE 3 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 2ju3A1 SER 4 H 0.09 0.03 0.02 -0.55 8.46 8.04 2ju3A1 SER 4 HA 0.05 0.37 0.70 -0.75 4.49 4.86 2ju3A1 SER 4 HB2 -0.03 0.03 0.09 -0.04 3.95 4.01 2ju3A1 SER 4 HB3 -0.01 -0.02 0.23 -0.04 3.93 4.09 2ju3A1 GLY 5 H 0.06 0.74 0.43 -0.55 8.43 9.12 2ju3A1 GLY 5 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.74 2ju3A1 GLY 5 HA3 -0.24 0.15 0.46 -0.51 4.01 3.87 2ju3A1 LYS 6 H -0.19 0.19 0.21 -0.55 8.42 8.08 2ju3A1 LYS 6 HA 0.04 0.09 1.00 -0.75 4.32 4.69 2ju3A1 LYS 6 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.82 2ju3A1 LYS 6 HB3 -0.09 0.00 0.06 -0.04 1.79 1.73 2ju3A1 LYS 6 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 2ju3A1 LYS 6 HG3 0.01 0.21 0.01 -0.04 1.46 1.65 2ju3A1 LYS 6 HD2 0.01 0.04 -0.36 -0.04 1.69 1.34 2ju3A1 LYS 6 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.48 2ju3A1 LYS 6 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2ju3A1 LYS 6 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.79 2ju3A1 TYR 7 H 0.16 1.09 0.43 -0.55 8.29 9.41 2ju3A1 TYR 7 HA 0.02 0.11 0.74 -0.75 4.56 4.68 2ju3A1 TYR 7 HB2 -0.02 -0.06 -0.08 -0.04 3.06 2.87 2ju3A1 TYR 7 HB3 0.02 -0.05 -0.36 -0.04 2.98 2.54 2ju3A1 TYR 7 HD2 0.02 -0.03 -0.30 -0.04 7.15 6.81 2ju3A1 TYR 7 HE2 0.17 0.05 -0.15 -0.04 6.85 6.87 2ju3A1 GLN 8 H 0.05 0.51 0.19 -0.55 8.47 8.67 2ju3A1 GLN 8 HA 0.03 0.03 1.17 -0.75 4.36 4.84 2ju3A1 GLN 8 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 2ju3A1 GLN 8 HB3 0.01 -0.06 0.09 -0.04 2.02 2.01 2ju3A1 GLN 8 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 2ju3A1 GLN 8 HG3 0.02 0.05 0.17 -0.04 2.39 2.59 2ju3A1 GLN 8 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 2ju3A1 GLN 8 HE22 0.02 -0.08 -0.07 -0.04 7.69 7.52 2ju3A1 VAL 9 H 0.02 0.39 0.37 -0.55 8.24 8.47 2ju3A1 VAL 9 HA 0.03 -0.04 0.54 -0.75 4.13 3.91 2ju3A1 VAL 9 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 2ju3A1 VAL 9 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.71 2ju3A1 VAL 9 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 2ju3A1 GLN 10 H 0.02 0.84 0.57 -0.55 8.47 9.36 2ju3A1 GLN 10 HA 0.01 0.18 1.01 -0.75 4.36 4.81 2ju3A1 GLN 10 HB2 0.02 -0.07 0.29 -0.04 2.15 2.35 2ju3A1 GLN 10 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2ju3A1 GLN 10 HG2 0.02 0.06 -0.05 -0.04 2.40 2.38 2ju3A1 GLN 10 HG3 0.04 0.00 0.11 -0.04 2.39 2.50 2ju3A1 GLN 10 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 2ju3A1 GLN 10 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2ju3A1 SER 11 H 0.01 0.19 0.36 -0.55 8.46 8.48 2ju3A1 SER 11 HA -0.00 0.21 0.76 -0.75 4.49 4.70 2ju3A1 SER 11 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 2ju3A1 SER 11 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2ju3A1 GLN 12 H -0.00 0.30 0.27 -0.55 8.47 8.49 2ju3A1 GLN 12 HA -0.09 -0.01 0.31 -0.75 4.36 3.82 2ju3A1 GLN 12 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 2ju3A1 GLN 12 HB3 -0.09 0.23 0.30 -0.04 2.02 2.41 2ju3A1 GLN 12 HG2 -0.06 -0.12 0.27 -0.04 2.40 2.45 2ju3A1 GLN 12 HG3 -0.00 0.01 -0.62 -0.04 2.39 1.73 2ju3A1 GLN 12 HE21 0.05 -0.09 -0.10 -0.04 6.97 6.79 2ju3A1 GLN 12 HE22 0.05 0.56 0.04 -0.04 7.69 8.30 2ju3A1 GLU 13 H -0.15 0.67 0.30 -0.55 8.60 8.88 2ju3A1 GLU 13 HA 0.06 0.17 0.96 -0.75 4.29 4.73 2ju3A1 GLU 13 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 2ju3A1 GLU 13 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.90 2ju3A1 GLU 13 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.20 2ju3A1 GLU 13 HG3 0.01 0.05 -0.31 -0.04 2.34 2.05 2ju3A1 ASN 14 H 0.11 0.17 0.21 -0.55 8.53 8.48 2ju3A1 ASN 14 HA 0.15 -0.01 0.40 -0.75 4.76 4.53 2ju3A1 ASN 14 HB2 0.14 0.08 -0.11 -0.04 2.88 2.95 2ju3A1 ASN 14 HB3 0.15 0.04 0.35 -0.04 2.79 3.29 2ju3A1 ASN 14 HD21 0.05 0.14 -0.12 -0.04 7.03 7.06 2ju3A1 ASN 14 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 2ju3A1 PHE 15 H 0.36 0.09 -0.13 -0.55 8.34 8.11 2ju3A1 PHE 15 HA 0.30 0.16 0.50 -0.75 4.62 4.83 2ju3A1 PHE 15 HB2 0.35 0.10 -0.01 -0.04 3.15 3.54 2ju3A1 PHE 15 HB3 0.16 -0.00 0.09 -0.04 3.06 3.26 2ju3A1 PHE 15 HD2 0.20 -0.03 -0.20 -0.04 7.28 7.21 2ju3A1 PHE 15 HE2 0.09 -0.04 -0.14 -0.04 7.38 7.25 2ju3A1 PHE 15 HZ 0.06 -0.06 -0.05 -0.04 7.32 7.23 2ju3A1 GLU 16 H 0.29 0.06 -0.03 -0.55 8.60 8.37 2ju3A1 GLU 16 HA 0.12 0.09 0.32 -0.75 4.29 4.07 2ju3A1 GLU 16 HB2 0.08 0.05 0.04 -0.04 2.09 2.23 2ju3A1 GLU 16 HB3 0.11 0.00 0.01 -0.04 1.99 2.07 2ju3A1 GLU 16 HG2 0.23 0.06 0.07 -0.04 2.34 2.66 2ju3A1 GLU 16 HG3 0.15 -0.07 0.12 -0.04 2.34 2.50 2ju3A1 PRO 17 HA 0.01 0.04 0.23 -0.51 4.44 4.21 2ju3A1 PRO 17 HB2 0.06 0.09 -0.03 -0.04 2.28 2.36 2ju3A1 PRO 17 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2ju3A1 PRO 17 HG2 0.12 0.31 0.04 -0.04 2.03 2.45 2ju3A1 PRO 17 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 2ju3A1 PRO 17 HD2 0.14 -0.15 -0.42 -0.04 3.68 3.21 2ju3A1 PRO 17 HD3 0.09 0.13 0.10 -0.04 3.65 3.93 2ju3A1 PHE 18 H 0.08 0.27 -0.66 -0.55 8.34 7.48 2ju3A1 PHE 18 HA -0.13 0.05 0.51 -0.75 4.62 4.29 2ju3A1 PHE 18 HB2 -0.16 0.12 0.04 -0.04 3.15 3.11 2ju3A1 PHE 18 HB3 -0.48 0.12 0.15 -0.04 3.06 2.82 2ju3A1 PHE 18 HD2 -0.42 0.01 -0.08 -0.04 7.28 6.74 2ju3A1 PHE 18 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.98 2ju3A1 PHE 18 HZ -0.18 -0.02 -0.10 -0.04 7.32 6.98 2ju3A1 MET 19 H -0.30 0.65 0.06 -0.55 8.47 8.33 2ju3A1 MET 19 HA -0.46 0.06 0.46 -0.75 4.52 3.82 2ju3A1 MET 19 HB2 -0.45 0.15 0.13 -0.04 2.15 1.94 2ju3A1 MET 19 HB3 -0.20 -0.08 -0.07 -0.04 2.03 1.64 2ju3A1 MET 19 HG2 -0.62 0.01 -0.01 -0.04 2.63 1.96 2ju3A1 MET 19 HG3 -0.60 0.01 -0.05 -0.04 2.56 1.88 2ju3A1 MET 19 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.97 2ju3A1 LYS 20 H -0.13 0.94 -0.07 -0.55 8.42 8.60 2ju3A1 LYS 20 HA -0.07 0.37 0.47 -0.75 4.32 4.34 2ju3A1 LYS 20 HB2 -0.04 0.00 0.01 -0.04 1.87 1.81 2ju3A1 LYS 20 HB3 -0.04 -0.00 -0.03 -0.04 1.79 1.68 2ju3A1 LYS 20 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2ju3A1 LYS 20 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.34 2ju3A1 LYS 20 HD2 0.02 -0.15 -0.45 -0.04 1.69 1.07 2ju3A1 LYS 20 HD3 0.01 0.01 -0.12 -0.04 1.68 1.53 2ju3A1 LYS 20 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2ju3A1 LYS 20 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 2ju3A1 ALA 21 H -0.14 0.46 -0.28 -0.55 8.40 7.90 2ju3A1 ALA 21 HA -0.10 0.03 0.38 -0.75 4.34 3.90 2ju3A1 ALA 21 HB3 -0.12 0.02 0.15 -0.04 1.41 1.42 2ju3A1 MET 22 H -0.30 0.09 -0.74 -0.55 8.47 6.98 2ju3A1 MET 22 HA -0.29 0.04 0.57 -0.75 4.52 4.10 2ju3A1 MET 22 HB2 -0.43 -0.13 0.30 -0.04 2.15 1.85 2ju3A1 MET 22 HB3 -0.30 -0.07 0.08 -0.04 2.03 1.70 2ju3A1 MET 22 HG2 -1.07 0.17 -0.04 -0.04 2.63 1.65 2ju3A1 MET 22 HG3 -0.89 -0.09 -0.10 -0.04 2.56 1.43 2ju3A1 MET 22 HE3 -0.20 -0.01 0.02 -0.04 2.10 1.87 2ju3A1 GLY 23 H -0.14 0.30 -0.59 -0.55 8.43 7.44 2ju3A1 GLY 23 HA2 -0.07 -0.00 0.22 -0.51 4.01 3.64 2ju3A1 GLY 23 HA3 -0.08 0.10 0.69 -0.51 4.01 4.21 2ju3A1 LEU 24 H -0.11 0.63 0.17 -0.55 8.37 8.51 2ju3A1 LEU 24 HA -0.04 0.14 0.66 -0.75 4.35 4.35 2ju3A1 LEU 24 HB2 -0.09 0.07 -0.10 -0.04 1.64 1.47 2ju3A1 LEU 24 HB3 -0.06 -0.14 -0.32 -0.04 1.64 1.08 2ju3A1 LEU 24 HG 0.02 -0.05 -0.17 -0.04 1.64 1.40 2ju3A1 LEU 24 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 2ju3A1 LEU 24 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2ju3A1 PRO 25 HA -0.01 0.15 0.53 -0.51 4.44 4.60 2ju3A1 PRO 25 HB2 0.01 -0.22 0.03 -0.04 2.28 2.05 2ju3A1 PRO 25 HB3 -0.00 0.13 0.14 -0.04 2.02 2.25 2ju3A1 PRO 25 HG2 0.01 -0.08 0.12 -0.04 2.03 2.03 2ju3A1 PRO 25 HG3 -0.00 0.15 0.12 -0.04 2.03 2.26 2ju3A1 PRO 25 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 2ju3A1 PRO 25 HD3 -0.02 0.46 0.33 -0.04 3.65 4.38 2ju3A1 GLU 26 H 0.01 0.24 0.17 -0.55 8.60 8.47 2ju3A1 GLU 26 HA 0.03 0.09 0.34 -0.75 4.29 4.00 2ju3A1 GLU 26 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2ju3A1 GLU 26 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 2ju3A1 GLU 26 HG2 0.02 0.05 -0.19 -0.04 2.34 2.17 2ju3A1 GLU 26 HG3 0.01 0.07 -0.01 -0.04 2.34 2.38 2ju3A1 ASP 27 H 0.02 0.08 -0.30 -0.55 8.40 7.64 2ju3A1 ASP 27 HA 0.02 0.13 0.38 -0.75 4.63 4.41 2ju3A1 ASP 27 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2ju3A1 ASP 27 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2ju3A1 LEU 28 H 0.02 0.11 -0.18 -0.55 8.37 7.78 2ju3A1 LEU 28 HA 0.04 0.10 0.50 -0.75 4.35 4.23 2ju3A1 LEU 28 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 2ju3A1 LEU 28 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 2ju3A1 LEU 28 HG 0.02 -0.08 0.02 -0.04 1.64 1.56 2ju3A1 LEU 28 HD13 0.01 0.02 0.03 -0.04 0.93 0.96 2ju3A1 LEU 28 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2ju3A1 ILE 29 H 0.05 0.72 -0.20 -0.55 8.25 8.26 2ju3A1 ILE 29 HA 0.19 0.04 0.32 -0.75 4.18 3.97 2ju3A1 ILE 29 HB 0.06 -0.06 0.11 -0.04 1.89 1.95 2ju3A1 ILE 29 HG12 0.03 0.01 -0.39 -0.04 1.49 1.10 2ju3A1 ILE 29 HG13 0.02 0.01 -0.32 -0.04 1.21 0.87 2ju3A1 ILE 29 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 2ju3A1 ILE 29 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2ju3A1 GLN 30 H 0.06 0.68 -0.18 -0.55 8.47 8.49 2ju3A1 GLN 30 HA 0.06 0.01 0.36 -0.75 4.36 4.02 2ju3A1 GLN 30 HB2 0.03 0.14 0.17 -0.04 2.15 2.45 2ju3A1 GLN 30 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 2ju3A1 GLN 30 HG2 0.04 0.06 0.07 -0.04 2.40 2.53 2ju3A1 GLN 30 HG3 0.03 -0.04 0.02 -0.04 2.39 2.35 2ju3A1 GLN 30 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2ju3A1 GLN 30 HE22 0.02 -0.01 0.02 -0.04 7.69 7.69 2ju3A1 LYS 31 H 0.05 0.20 -0.59 -0.55 8.42 7.53 2ju3A1 LYS 31 HA 0.01 0.09 0.48 -0.75 4.32 4.15 2ju3A1 LYS 31 HB2 0.04 0.10 0.18 -0.04 1.87 2.15 2ju3A1 LYS 31 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2ju3A1 LYS 31 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 2ju3A1 LYS 31 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2ju3A1 LYS 31 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 2ju3A1 LYS 31 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2ju3A1 LYS 31 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2ju3A1 LYS 31 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2ju3A1 GLY 32 H 0.09 0.61 -0.01 -0.55 8.43 8.57 2ju3A1 GLY 32 HA2 -0.03 0.06 0.53 -0.51 4.01 4.06 2ju3A1 GLY 32 HA3 0.16 0.04 0.32 -0.51 4.01 4.01 2ju3A1 LYS 33 H -0.01 0.18 -0.74 -0.55 8.42 7.29 2ju3A1 LYS 33 HA -0.14 -0.08 0.11 -0.75 4.32 3.46 2ju3A1 LYS 33 HB2 0.12 -0.15 0.04 -0.04 1.87 1.84 2ju3A1 LYS 33 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 2ju3A1 LYS 33 HG2 0.00 0.10 -0.06 -0.04 1.46 1.46 2ju3A1 LYS 33 HG3 -0.01 -0.00 -0.23 -0.04 1.46 1.17 2ju3A1 LYS 33 HD2 0.06 -0.08 0.03 -0.04 1.69 1.66 2ju3A1 LYS 33 HD3 0.08 -0.06 0.00 -0.04 1.68 1.66 2ju3A1 LYS 33 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 2ju3A1 LYS 33 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2ju3A1 ASP 34 H -0.18 0.15 -0.67 -0.55 8.40 7.15 2ju3A1 ASP 34 HA -0.12 0.21 0.94 -0.75 4.63 4.91 2ju3A1 ASP 34 HB2 -0.05 -0.04 -0.10 -0.04 2.71 2.48 2ju3A1 ASP 34 HB3 -0.05 0.01 0.01 -0.04 2.70 2.62 2ju3A1 ILE 35 H -0.35 0.48 -0.07 -0.55 8.25 7.76 2ju3A1 ILE 35 HA -0.07 0.06 0.83 -0.75 4.18 4.24 2ju3A1 ILE 35 HB -0.18 0.16 0.21 -0.04 1.89 2.05 2ju3A1 ILE 35 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 2ju3A1 ILE 35 HG13 -0.03 0.00 0.03 -0.04 1.21 1.18 2ju3A1 ILE 35 HG23 0.05 -0.04 -0.07 -0.04 0.93 0.83 2ju3A1 ILE 35 HD13 -0.06 -0.08 0.01 -0.04 0.88 0.70 2ju3A1 LYS 36 H -0.01 0.09 0.04 -0.55 8.42 7.99 2ju3A1 LYS 36 HA 0.07 0.17 0.74 -0.75 4.32 4.56 2ju3A1 LYS 36 HB2 0.00 -0.08 0.27 -0.04 1.87 2.02 2ju3A1 LYS 36 HB3 0.02 -0.03 0.13 -0.04 1.79 1.86 2ju3A1 LYS 36 HG2 0.01 0.01 -0.34 -0.04 1.46 1.09 2ju3A1 LYS 36 HG3 -0.00 0.07 -0.48 -0.04 1.46 1.01 2ju3A1 LYS 36 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.48 2ju3A1 LYS 36 HD3 -0.01 0.07 0.04 -0.04 1.68 1.73 2ju3A1 LYS 36 HE2 -0.01 0.24 -0.00 -0.04 2.99 3.17 2ju3A1 LYS 36 HE3 -0.04 -0.07 -0.21 -0.04 2.99 2.63 2ju3A1 GLY 37 H 0.00 0.27 0.28 -0.55 8.43 8.43 2ju3A1 GLY 37 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 2ju3A1 GLY 37 HA3 -0.03 0.45 0.70 -0.51 4.01 4.61 2ju3A1 VAL 38 H -0.02 0.18 0.19 -0.55 8.24 8.04 2ju3A1 VAL 38 HA 0.00 0.12 1.11 -0.75 4.13 4.61 2ju3A1 VAL 38 HB -0.01 -0.01 0.12 -0.04 2.12 2.19 2ju3A1 VAL 38 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 2ju3A1 VAL 38 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2ju3A1 SER 39 H 0.03 0.54 0.43 -0.55 8.46 8.91 2ju3A1 SER 39 HA -0.00 0.45 1.26 -0.75 4.49 5.44 2ju3A1 SER 39 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2ju3A1 SER 39 HB3 -0.04 -0.09 0.06 -0.04 3.93 3.81 2ju3A1 GLU 40 H 0.04 0.68 0.42 -0.55 8.60 9.20 2ju3A1 GLU 40 HA 0.12 0.10 1.12 -0.75 4.29 4.88 2ju3A1 GLU 40 HB2 0.03 0.00 -0.11 -0.04 2.09 1.96 2ju3A1 GLU 40 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 2ju3A1 GLU 40 HG2 0.03 0.03 -0.26 -0.04 2.34 2.10 2ju3A1 GLU 40 HG3 0.01 -0.03 -0.25 -0.04 2.34 2.04 2ju3A1 ILE 41 H 0.19 0.78 0.33 -0.55 8.25 9.01 2ju3A1 ILE 41 HA -0.04 0.53 1.13 -0.75 4.18 5.04 2ju3A1 ILE 41 HB -0.22 0.02 0.07 -0.04 1.89 1.71 2ju3A1 ILE 41 HG12 -0.23 -0.03 -0.25 -0.04 1.49 0.94 2ju3A1 ILE 41 HG13 -0.66 -0.01 -0.18 -0.04 1.21 0.32 2ju3A1 ILE 41 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.45 2ju3A1 ILE 41 HD13 -0.09 0.06 -0.24 -0.04 0.88 0.58 2ju3A1 VAL 42 H -0.04 0.55 0.26 -0.55 8.24 8.46 2ju3A1 VAL 42 HA 0.01 0.06 1.00 -0.75 4.13 4.44 2ju3A1 VAL 42 HB -0.02 -0.04 0.14 -0.04 2.12 2.15 2ju3A1 VAL 42 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2ju3A1 VAL 42 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.71 2ju3A1 HIS 43 H 0.07 0.13 0.13 -0.55 8.41 8.19 2ju3A1 HIS 43 HA -0.09 0.14 0.98 -0.75 4.63 4.90 2ju3A1 HIS 43 HB2 -0.03 -0.02 -0.05 -0.04 3.26 3.12 2ju3A1 HIS 43 HB3 0.02 -0.06 0.16 -0.04 3.20 3.27 2ju3A1 HIS 43 HD2 -0.02 0.07 -0.69 -0.04 6.97 6.28 2ju3A1 HIS 43 HE1 0.06 0.01 -0.14 -0.04 7.75 7.63 2ju3A1 GLU 44 H -0.05 0.83 0.29 -0.55 8.60 9.13 2ju3A1 GLU 44 HA -0.22 0.12 0.92 -0.75 4.29 4.35 2ju3A1 GLU 44 HB2 -0.08 -0.01 -0.11 -0.04 2.09 1.85 2ju3A1 GLU 44 HB3 -0.07 0.03 0.14 -0.04 1.99 2.05 2ju3A1 GLU 44 HG2 -0.06 -0.05 -0.16 -0.04 2.34 2.03 2ju3A1 GLU 44 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 2ju3A1 GLY 45 H -0.31 0.21 0.02 -0.55 8.43 7.81 2ju3A1 GLY 45 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2ju3A1 GLY 45 HA3 -0.03 -0.02 0.51 -0.51 4.01 3.96 2ju3A1 LYS 46 H 0.03 0.09 0.33 -0.55 8.42 8.32 2ju3A1 LYS 46 HA 0.14 0.20 0.86 -0.75 4.32 4.77 2ju3A1 LYS 46 HB2 0.04 -0.02 0.23 -0.04 1.87 2.08 2ju3A1 LYS 46 HB3 0.07 -0.27 0.11 -0.04 1.79 1.66 2ju3A1 LYS 46 HG2 0.05 0.22 0.08 -0.04 1.46 1.77 2ju3A1 LYS 46 HG3 0.07 -0.01 0.10 -0.04 1.46 1.58 2ju3A1 LYS 46 HD2 0.06 0.00 -0.21 -0.04 1.69 1.51 2ju3A1 LYS 46 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 2ju3A1 LYS 46 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2ju3A1 LYS 46 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2ju3A1 LYS 47 H 0.02 0.08 0.25 -0.55 8.42 8.22 2ju3A1 LYS 47 HA -0.04 0.32 0.73 -0.75 4.32 4.58 2ju3A1 LYS 47 HB2 -0.07 0.00 0.05 -0.04 1.87 1.81 2ju3A1 LYS 47 HB3 -0.09 -0.00 -0.18 -0.04 1.79 1.48 2ju3A1 LYS 47 HG2 0.00 -0.10 0.05 -0.04 1.46 1.37 2ju3A1 LYS 47 HG3 -0.01 0.03 0.20 -0.04 1.46 1.64 2ju3A1 LYS 47 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 2ju3A1 LYS 47 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.52 2ju3A1 LYS 47 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2ju3A1 LYS 47 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2ju3A1 VAL 48 H -0.54 0.67 0.42 -0.55 8.24 8.25 2ju3A1 VAL 48 HA -0.13 0.14 1.10 -0.75 4.13 4.49 2ju3A1 VAL 48 HB -0.66 -0.04 0.03 -0.04 2.12 1.41 2ju3A1 VAL 48 HG13 -0.11 0.00 -0.27 -0.04 0.97 0.55 2ju3A1 VAL 48 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 2ju3A1 LYS 49 H -0.17 0.94 0.33 -0.55 8.42 8.97 2ju3A1 LYS 49 HA -0.27 0.08 0.84 -0.75 4.32 4.22 2ju3A1 LYS 49 HB2 -0.05 -0.19 0.23 -0.04 1.87 1.82 2ju3A1 LYS 49 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.74 2ju3A1 LYS 49 HG2 -0.09 -0.03 -0.05 -0.04 1.46 1.26 2ju3A1 LYS 49 HG3 -0.10 0.13 0.07 -0.04 1.46 1.52 2ju3A1 LYS 49 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2ju3A1 LYS 49 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2ju3A1 LYS 49 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2ju3A1 LYS 49 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2ju3A1 LEU 50 H -0.14 0.88 0.46 -0.55 8.37 9.02 2ju3A1 LEU 50 HA 0.01 0.28 1.06 -0.75 4.35 4.95 2ju3A1 LEU 50 HB2 0.23 0.04 0.08 -0.04 1.64 1.95 2ju3A1 LEU 50 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.64 2ju3A1 LEU 50 HG 0.05 0.00 -0.08 -0.04 1.64 1.57 2ju3A1 LEU 50 HD13 0.10 0.05 -0.28 -0.04 0.93 0.76 2ju3A1 LEU 50 HD23 0.20 -0.02 -0.15 -0.04 0.89 0.89 2ju3A1 THR 51 H 0.05 0.71 0.31 -0.55 8.28 8.80 2ju3A1 THR 51 HA 0.12 0.30 1.17 -0.75 4.39 5.23 2ju3A1 THR 51 HB 0.06 -0.10 0.20 -0.04 4.32 4.44 2ju3A1 THR 51 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 2ju3A1 ILE 52 H 0.05 0.86 0.28 -0.55 8.25 8.89 2ju3A1 ILE 52 HA -0.08 0.15 1.01 -0.75 4.18 4.51 2ju3A1 ILE 52 HB -0.12 -0.03 -0.01 -0.04 1.89 1.69 2ju3A1 ILE 52 HG12 0.02 0.00 -0.19 -0.04 1.49 1.28 2ju3A1 ILE 52 HG13 -0.00 0.01 -0.52 -0.04 1.21 0.65 2ju3A1 ILE 52 HG23 -0.41 0.02 -0.24 -0.04 0.93 0.26 2ju3A1 ILE 52 HD13 0.09 0.03 -0.22 -0.04 0.88 0.74 2ju3A1 THR 53 H -0.13 0.28 -0.02 -0.55 8.28 7.85 2ju3A1 THR 53 HA -0.02 0.17 0.95 -0.75 4.39 4.74 2ju3A1 THR 53 HB -0.04 -0.32 0.21 -0.04 4.32 4.13 2ju3A1 THR 53 HG23 0.02 0.01 -0.32 -0.04 1.22 0.89 2ju3A1 TYR 54 H 0.16 0.77 0.20 -0.55 8.29 8.87 2ju3A1 TYR 54 HA 0.12 0.31 0.90 -0.75 4.56 5.13 2ju3A1 TYR 54 HB2 0.09 -0.06 0.18 -0.04 3.06 3.23 2ju3A1 TYR 54 HB3 0.14 0.00 0.02 -0.04 2.98 3.11 2ju3A1 TYR 54 HD2 0.14 0.03 -0.09 -0.04 7.15 7.19 2ju3A1 TYR 54 HE2 0.15 -0.01 -0.12 -0.04 6.85 6.82 2ju3A1 GLY 55 H 0.11 0.61 -0.01 -0.55 8.43 8.60 2ju3A1 GLY 55 HA2 0.07 0.02 0.32 -0.51 4.01 3.90 2ju3A1 GLY 55 HA3 0.12 -0.01 0.43 -0.51 4.01 4.04 2ju3A1 SER 56 H 0.10 0.19 0.38 -0.55 8.46 8.58 2ju3A1 SER 56 HA 0.05 0.15 0.74 -0.75 4.49 4.68 2ju3A1 SER 56 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 2ju3A1 SER 56 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 2ju3A1 LYS 57 H 0.12 0.30 0.17 -0.55 8.42 8.46 2ju3A1 LYS 57 HA 0.07 0.12 0.49 -0.75 4.32 4.24 2ju3A1 LYS 57 HB2 0.10 -0.02 0.16 -0.04 1.87 2.07 2ju3A1 LYS 57 HB3 0.15 -0.02 -0.03 -0.04 1.79 1.85 2ju3A1 LYS 57 HG2 0.06 0.00 0.02 -0.04 1.46 1.50 2ju3A1 LYS 57 HG3 0.06 0.00 0.02 -0.04 1.46 1.51 2ju3A1 LYS 57 HD2 0.10 0.01 -0.11 -0.04 1.69 1.65 2ju3A1 LYS 57 HD3 0.07 -0.07 0.13 -0.04 1.68 1.77 2ju3A1 LYS 57 HE2 0.04 -0.01 0.05 -0.04 2.99 3.03 2ju3A1 LYS 57 HE3 0.05 0.01 0.08 -0.04 2.99 3.09 2ju3A1 VAL 58 H 0.08 0.20 0.18 -0.55 8.24 8.15 2ju3A1 VAL 58 HA 0.09 0.23 1.06 -0.75 4.13 4.75 2ju3A1 VAL 58 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 2ju3A1 VAL 58 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.64 2ju3A1 VAL 58 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 2ju3A1 ILE 59 H 0.14 0.82 0.29 -0.55 8.25 8.95 2ju3A1 ILE 59 HA 0.12 0.16 0.95 -0.75 4.18 4.65 2ju3A1 ILE 59 HB 0.25 -0.00 0.12 -0.04 1.89 2.21 2ju3A1 ILE 59 HG12 0.13 0.02 -0.15 -0.04 1.49 1.45 2ju3A1 ILE 59 HG13 0.28 -0.01 -0.19 -0.04 1.21 1.25 2ju3A1 ILE 59 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.81 2ju3A1 ILE 59 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 2ju3A1 HIS 60 H 0.14 0.23 0.12 -0.55 8.41 8.35 2ju3A1 HIS 60 HA 0.02 0.24 1.16 -0.75 4.63 5.30 2ju3A1 HIS 60 HB2 0.01 -0.01 -0.05 -0.04 3.26 3.17 2ju3A1 HIS 60 HB3 0.01 0.00 0.13 -0.04 3.20 3.30 2ju3A1 HIS 60 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.85 2ju3A1 HIS 60 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.51 2ju3A1 ASN 61 H -0.15 0.91 0.38 -0.55 8.53 9.13 2ju3A1 ASN 61 HA -0.20 0.11 0.92 -0.75 4.76 4.83 2ju3A1 ASN 61 HB2 -0.05 -0.01 0.07 -0.04 2.88 2.86 2ju3A1 ASN 61 HB3 -0.05 0.08 -0.14 -0.04 2.79 2.65 2ju3A1 ASN 61 HD21 0.04 -0.04 -0.25 -0.04 7.03 6.73 2ju3A1 ASN 61 HD22 0.07 -0.04 -0.10 -0.04 7.74 7.64 2ju3A1 GLU 62 H -0.15 0.23 0.22 -0.55 8.60 8.36 2ju3A1 GLU 62 HA -0.32 0.28 1.05 -0.75 4.29 4.55 2ju3A1 GLU 62 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.95 2ju3A1 GLU 62 HB3 -0.19 0.02 -0.08 -0.04 1.99 1.70 2ju3A1 GLU 62 HG2 -0.19 -0.03 -0.03 -0.04 2.34 2.04 2ju3A1 GLU 62 HG3 -0.38 -0.07 -0.40 -0.04 2.34 1.45 2ju3A1 PHE 63 H -0.71 0.54 0.26 -0.55 8.34 7.87 2ju3A1 PHE 63 HA -0.04 0.15 0.89 -0.75 4.62 4.86 2ju3A1 PHE 63 HB2 -0.03 0.05 -0.06 -0.04 3.15 3.06 2ju3A1 PHE 63 HB3 -0.07 0.05 -0.27 -0.04 3.06 2.72 2ju3A1 PHE 63 HD2 -0.05 -0.01 -0.36 -0.04 7.28 6.83 2ju3A1 PHE 63 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.14 2ju3A1 PHE 63 HZ -0.05 -0.03 -0.17 -0.04 7.32 7.03 2ju3A1 THR 64 H 0.15 0.22 0.11 -0.55 8.28 8.21 2ju3A1 THR 64 HA 0.05 0.03 0.57 -0.75 4.39 4.29 2ju3A1 THR 64 HB 0.05 0.04 -0.06 -0.04 4.32 4.31 2ju3A1 THR 64 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2ju3A1 LEU 65 H 0.10 0.07 -0.25 -0.55 8.37 7.74 2ju3A1 LEU 65 HA 0.11 0.20 0.51 -0.75 4.35 4.42 2ju3A1 LEU 65 HB2 0.09 -0.11 0.30 -0.04 1.64 1.88 2ju3A1 LEU 65 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 2ju3A1 LEU 65 HG 0.06 0.18 0.10 -0.04 1.64 1.93 2ju3A1 LEU 65 HD13 0.03 -0.04 0.03 -0.04 0.93 0.92 2ju3A1 LEU 65 HD23 0.19 -0.04 -0.13 -0.04 0.89 0.86 2ju3A1 GLY 66 H 0.05 0.76 0.50 -0.55 8.43 9.20 2ju3A1 GLY 66 HA2 0.03 -0.04 0.27 -0.51 4.01 3.75 2ju3A1 GLY 66 HA3 0.03 0.04 0.41 -0.51 4.01 3.99 2ju3A1 GLU 67 H 0.05 0.42 -0.29 -0.55 8.60 8.23 2ju3A1 GLU 67 HA 0.03 0.15 0.92 -0.75 4.29 4.63 2ju3A1 GLU 67 HB2 0.03 0.10 -0.33 -0.04 2.09 1.85 2ju3A1 GLU 67 HB3 0.05 -0.07 -0.27 -0.04 1.99 1.66 2ju3A1 GLU 67 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.20 2ju3A1 GLU 67 HG3 0.03 0.13 -0.17 -0.04 2.34 2.29 2ju3A1 GLU 68 H 0.02 0.13 0.12 -0.55 8.60 8.33 2ju3A1 GLU 68 HA 0.02 0.10 0.51 -0.75 4.29 4.18 2ju3A1 GLU 68 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 2ju3A1 GLU 68 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2ju3A1 GLU 68 HG2 0.02 -0.04 -0.28 -0.04 2.34 2.00 2ju3A1 GLU 68 HG3 0.02 -0.01 -0.31 -0.04 2.34 2.00 2ju3A1 CYS 69 H 0.03 0.98 0.55 -0.55 8.50 9.51 2ju3A1 CYS 69 HA 0.02 0.11 0.90 -0.75 4.58 4.86 2ju3A1 CYS 69 HB2 0.07 0.13 0.06 -0.04 2.97 3.19 2ju3A1 CYS 69 HB3 0.06 -0.02 0.12 -0.04 2.97 3.09 2ju3A1 GLU 70 H 0.00 0.18 0.17 -0.55 8.60 8.41 2ju3A1 GLU 70 HA -0.01 0.19 0.32 -0.75 4.29 4.04 2ju3A1 GLU 70 HB2 -0.01 0.03 0.05 -0.04 2.09 2.13 2ju3A1 GLU 70 HB3 -0.01 0.00 -0.34 -0.04 1.99 1.60 2ju3A1 GLU 70 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 2ju3A1 GLU 70 HG3 0.01 -0.08 -0.20 -0.04 2.34 2.02 2ju3A1 LEU 71 H -0.07 0.85 0.38 -0.55 8.37 8.98 2ju3A1 LEU 71 HA -0.17 0.12 0.63 -0.75 4.35 4.18 2ju3A1 LEU 71 HB2 -0.40 0.08 0.11 -0.04 1.64 1.39 2ju3A1 LEU 71 HB3 -0.63 -0.06 -0.01 -0.04 1.64 0.90 2ju3A1 LEU 71 HG -1.74 -0.00 -0.14 -0.04 1.64 -0.28 2ju3A1 LEU 71 HD13 -0.43 -0.03 -0.16 -0.04 0.93 0.27 2ju3A1 LEU 71 HD23 -0.23 0.02 -0.18 -0.04 0.89 0.46 2ju3A1 GLU 72 H -0.11 0.20 0.15 -0.55 8.60 8.30 2ju3A1 GLU 72 HA -0.02 0.11 0.64 -0.75 4.29 4.27 2ju3A1 GLU 72 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.03 2ju3A1 GLU 72 HB3 -0.02 0.06 0.15 -0.04 1.99 2.13 2ju3A1 GLU 72 HG2 0.02 0.10 -0.18 -0.04 2.34 2.24 2ju3A1 GLU 72 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 2ju3A1 THR 73 H 0.02 0.48 0.04 -0.55 8.28 8.27 2ju3A1 THR 73 HA 0.05 0.20 0.63 -0.75 4.39 4.51 2ju3A1 THR 73 HB 0.06 -0.07 0.14 -0.04 4.32 4.42 2ju3A1 THR 73 HG23 0.15 0.08 -0.04 -0.04 1.22 1.37 2ju3A1 MET 74 H 0.05 0.21 0.12 -0.55 8.47 8.30 2ju3A1 MET 74 HA 0.05 0.17 0.39 -0.75 4.52 4.38 2ju3A1 MET 74 HB2 0.05 0.04 0.10 -0.04 2.15 2.30 2ju3A1 MET 74 HB3 0.07 0.02 0.04 -0.04 2.03 2.12 2ju3A1 MET 74 HG2 0.01 -0.07 0.05 -0.04 2.63 2.58 2ju3A1 MET 74 HG3 0.01 0.04 -0.20 -0.04 2.56 2.37 2ju3A1 MET 74 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2ju3A1 THR 75 H 0.03 -0.09 -0.71 -0.55 8.28 6.97 2ju3A1 THR 75 HA 0.02 0.24 0.74 -0.75 4.39 4.64 2ju3A1 THR 75 HB 0.01 0.07 0.09 -0.04 4.32 4.45 2ju3A1 THR 75 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 2ju3A1 GLY 76 H 0.03 0.28 -0.26 -0.55 8.43 7.93 2ju3A1 GLY 76 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 2ju3A1 GLY 76 HA3 0.02 0.20 0.75 -0.51 4.01 4.47 2ju3A1 GLU 77 H 0.02 -0.02 -0.30 -0.55 8.60 7.76 2ju3A1 GLU 77 HA 0.02 0.11 0.60 -0.75 4.29 4.26 2ju3A1 GLU 77 HB2 0.02 0.03 0.03 -0.04 2.09 2.12 2ju3A1 GLU 77 HB3 0.04 -0.05 0.10 -0.04 1.99 2.04 2ju3A1 GLU 77 HG2 0.03 0.02 -0.15 -0.04 2.34 2.21 2ju3A1 GLU 77 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 2ju3A1 LYS 78 H 0.02 0.23 0.26 -0.55 8.42 8.37 2ju3A1 LYS 78 HA -0.00 0.55 0.98 -0.75 4.32 5.09 2ju3A1 LYS 78 HB2 0.00 0.04 -0.08 -0.04 1.87 1.79 2ju3A1 LYS 78 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 2ju3A1 LYS 78 HG2 -0.01 -0.10 -0.51 -0.04 1.46 0.80 2ju3A1 LYS 78 HG3 -0.02 0.01 -0.53 -0.04 1.46 0.87 2ju3A1 LYS 78 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 2ju3A1 LYS 78 HD3 -0.00 -0.05 -0.12 -0.04 1.68 1.46 2ju3A1 LYS 78 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2ju3A1 LYS 78 HE3 -0.02 0.08 -0.08 -0.04 2.99 2.94 2ju3A1 VAL 79 H -0.00 0.61 0.28 -0.55 8.24 8.57 2ju3A1 VAL 79 HA 0.03 0.17 0.96 -0.75 4.13 4.53 2ju3A1 VAL 79 HB 0.06 0.04 -0.13 -0.04 2.12 2.05 2ju3A1 VAL 79 HG13 0.16 -0.02 0.03 -0.04 0.97 1.10 2ju3A1 VAL 79 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 2ju3A1 LYS 80 H 0.02 0.16 0.13 -0.55 8.42 8.19 2ju3A1 LYS 80 HA 0.01 0.02 0.27 -0.75 4.32 3.86 2ju3A1 LYS 80 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2ju3A1 LYS 80 HB3 0.02 0.02 -0.12 -0.04 1.79 1.67 2ju3A1 LYS 80 HG2 0.01 0.02 -0.11 -0.04 1.46 1.35 2ju3A1 LYS 80 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2ju3A1 LYS 80 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2ju3A1 LYS 80 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2ju3A1 LYS 80 HE2 0.02 -0.03 0.05 -0.04 2.99 2.99 2ju3A1 LYS 80 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2ju3A1 ALA 81 H 0.02 0.85 0.39 -0.55 8.40 9.11 2ju3A1 ALA 81 HA 0.05 0.18 0.96 -0.75 4.34 4.78 2ju3A1 ALA 81 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 2ju3A1 VAL 82 H 0.03 0.22 0.21 -0.55 8.24 8.15 2ju3A1 VAL 82 HA 0.02 0.23 0.93 -0.75 4.13 4.56 2ju3A1 VAL 82 HB 0.01 -0.00 0.14 -0.04 2.12 2.23 2ju3A1 VAL 82 HG13 0.02 -0.00 -0.34 -0.04 0.97 0.60 2ju3A1 VAL 82 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.79 2ju3A1 VAL 83 H 0.02 0.42 0.23 -0.55 8.24 8.35 2ju3A1 VAL 83 HA -0.05 0.49 1.10 -0.75 4.13 4.91 2ju3A1 VAL 83 HB -0.21 -0.05 -0.17 -0.04 2.12 1.65 2ju3A1 VAL 83 HG13 0.07 0.00 -0.08 -0.04 0.97 0.91 2ju3A1 VAL 83 HG23 -0.37 -0.02 -0.49 -0.04 0.95 0.02 2ju3A1 LYS 84 H -0.02 0.53 0.33 -0.55 8.42 8.70 2ju3A1 LYS 84 HA 0.03 0.11 0.41 -0.75 4.32 4.11 2ju3A1 LYS 84 HB2 0.02 -0.02 -0.00 -0.04 1.87 1.83 2ju3A1 LYS 84 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 2ju3A1 LYS 84 HG2 0.03 -0.00 0.20 -0.04 1.46 1.64 2ju3A1 LYS 84 HG3 0.02 0.05 0.06 -0.04 1.46 1.56 2ju3A1 LYS 84 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2ju3A1 LYS 84 HD3 0.02 0.07 0.04 -0.04 1.68 1.77 2ju3A1 LYS 84 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 2ju3A1 LYS 84 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2ju3A1 MET 85 H 0.01 0.19 0.08 -0.55 8.47 8.20 2ju3A1 MET 85 HA 0.00 -0.10 -0.09 -0.75 4.52 3.57 2ju3A1 MET 85 HB2 0.01 0.02 -0.03 -0.04 2.15 2.11 2ju3A1 MET 85 HB3 0.01 0.03 -0.47 -0.04 2.03 1.56 2ju3A1 MET 85 HG2 0.01 0.03 -0.12 -0.04 2.63 2.51 2ju3A1 MET 85 HG3 0.02 -0.14 0.08 -0.04 2.56 2.48 2ju3A1 MET 85 HE3 0.00 0.02 -0.13 -0.04 2.10 1.96 2ju3A1 GLU 86 H -0.01 0.14 0.62 -0.55 8.60 8.80 2ju3A1 GLU 86 HA -0.00 0.10 0.96 -0.75 4.29 4.59 2ju3A1 GLU 86 HB2 -0.01 0.05 0.03 -0.04 2.09 2.13 2ju3A1 GLU 86 HB3 -0.01 0.00 0.11 -0.04 1.99 2.05 2ju3A1 GLU 86 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2ju3A1 GLU 86 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 2ju3A1 GLY 87 H -0.01 0.19 0.18 -0.55 8.43 8.25 2ju3A1 GLY 87 HA2 -0.01 0.05 0.39 -0.51 4.01 3.93 2ju3A1 GLY 87 HA3 -0.01 0.29 0.87 -0.51 4.01 4.65 2ju3A1 ASP 88 H -0.00 0.09 -0.21 -0.55 8.40 7.73 2ju3A1 ASP 88 HA -0.00 0.07 0.28 -0.75 4.63 4.23 2ju3A1 ASP 88 HB2 -0.01 -0.12 -0.56 -0.04 2.71 1.99 2ju3A1 ASP 88 HB3 -0.01 0.13 -0.03 -0.04 2.70 2.75 2ju3A1 ASN 89 H -0.00 0.38 -0.69 -0.55 8.53 7.68 2ju3A1 ASN 89 HA -0.02 0.24 0.81 -0.75 4.76 5.04 2ju3A1 ASN 89 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.77 2ju3A1 ASN 89 HB3 -0.00 0.08 -0.37 -0.04 2.79 2.46 2ju3A1 ASN 89 HD21 -0.11 0.30 0.05 -0.04 7.03 7.23 2ju3A1 ASN 89 HD22 -0.07 -0.06 -0.03 -0.04 7.74 7.53 2ju3A1 LYS 90 H 0.02 0.17 -0.03 -0.55 8.42 8.03 2ju3A1 LYS 90 HA 0.05 0.20 0.48 -0.75 4.32 4.30 2ju3A1 LYS 90 HB2 0.14 -0.10 -0.35 -0.04 1.87 1.51 2ju3A1 LYS 90 HB3 0.04 0.03 -1.25 -0.04 1.79 0.56 2ju3A1 LYS 90 HG2 0.04 -0.14 0.02 -0.04 1.46 1.33 2ju3A1 LYS 90 HG3 0.06 0.11 0.04 -0.04 1.46 1.63 2ju3A1 LYS 90 HD2 0.00 0.03 -0.21 -0.04 1.69 1.47 2ju3A1 LYS 90 HD3 -0.02 -0.04 -0.23 -0.04 1.68 1.34 2ju3A1 LYS 90 HE2 -0.04 0.05 -0.12 -0.04 2.99 2.84 2ju3A1 LYS 90 HE3 -0.16 0.01 -0.17 -0.04 2.99 2.63 2ju3A1 MET 91 H 0.02 0.12 0.06 -0.55 8.47 8.12 2ju3A1 MET 91 HA -0.01 -0.21 0.48 -0.75 4.52 4.03 2ju3A1 MET 91 HB2 -0.06 0.03 -0.18 -0.04 2.15 1.90 2ju3A1 MET 91 HB3 -0.03 0.00 -0.47 -0.04 2.03 1.49 2ju3A1 MET 91 HG2 0.07 0.03 -0.21 -0.04 2.63 2.48 2ju3A1 MET 91 HG3 0.02 -0.06 -0.29 -0.04 2.56 2.20 2ju3A1 MET 91 HE3 -0.06 0.04 -0.07 -0.04 2.10 1.97 2ju3A1 VAL 92 H -0.04 0.65 0.48 -0.55 8.24 8.79 2ju3A1 VAL 92 HA -0.05 0.36 1.21 -0.75 4.13 4.89 2ju3A1 VAL 92 HB -0.02 -0.03 0.20 -0.04 2.12 2.23 2ju3A1 VAL 92 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.59 2ju3A1 VAL 92 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.87 2ju3A1 THR 93 H -0.04 0.83 0.34 -0.55 8.28 8.86 2ju3A1 THR 93 HA -0.02 0.25 0.88 -0.75 4.39 4.75 2ju3A1 THR 93 HB -0.25 -0.02 -0.21 -0.04 4.32 3.80 2ju3A1 THR 93 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.08 2ju3A1 THR 94 H 0.04 0.25 0.13 -0.55 8.28 8.16 2ju3A1 THR 94 HA -0.03 0.34 1.14 -0.75 4.39 5.09 2ju3A1 THR 94 HB -0.00 -0.03 -0.07 -0.04 4.32 4.18 2ju3A1 THR 94 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 2ju3A1 PHE 95 H -0.26 0.83 0.30 -0.55 8.34 8.65 2ju3A1 PHE 95 HA -0.01 0.13 0.79 -0.75 4.62 4.77 2ju3A1 PHE 95 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 2ju3A1 PHE 95 HB3 -0.02 0.06 -0.38 -0.04 3.06 2.67 2ju3A1 PHE 95 HD2 -0.02 -0.00 -0.34 -0.04 7.28 6.87 2ju3A1 PHE 95 HE2 -0.02 0.00 -0.11 -0.04 7.38 7.21 2ju3A1 PHE 95 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.16 2ju3A1 LYS 96 H 0.13 0.21 0.12 -0.55 8.42 8.32 2ju3A1 LYS 96 HA 0.03 0.06 0.32 -0.75 4.32 3.98 2ju3A1 LYS 96 HB2 -0.04 0.16 -0.10 -0.04 1.87 1.86 2ju3A1 LYS 96 HB3 -0.01 0.03 0.24 -0.04 1.79 2.01 2ju3A1 LYS 96 HG2 0.07 0.01 0.03 -0.04 1.46 1.54 2ju3A1 LYS 96 HG3 0.22 -0.03 -0.09 -0.04 1.46 1.51 2ju3A1 LYS 96 HD2 0.11 0.02 -0.04 -0.04 1.69 1.74 2ju3A1 LYS 96 HD3 0.16 0.01 -0.05 -0.04 1.68 1.76 2ju3A1 LYS 96 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2ju3A1 LYS 96 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2ju3A1 GLY 97 H -0.04 0.03 -0.50 -0.55 8.43 7.38 2ju3A1 GLY 97 HA2 -0.04 -0.00 0.22 -0.51 4.01 3.68 2ju3A1 GLY 97 HA3 -0.05 0.15 0.57 -0.51 4.01 4.17 2ju3A1 ILE 98 H -0.24 0.45 -0.46 -0.55 8.25 7.45 2ju3A1 ILE 98 HA -0.13 0.12 0.83 -0.75 4.18 4.24 2ju3A1 ILE 98 HB -0.19 0.07 0.08 -0.04 1.89 1.82 2ju3A1 ILE 98 HG12 -0.68 -0.05 -0.03 -0.04 1.49 0.68 2ju3A1 ILE 98 HG13 -1.07 0.11 0.13 -0.04 1.21 0.33 2ju3A1 ILE 98 HG23 -0.15 0.00 -0.06 -0.04 0.93 0.68 2ju3A1 ILE 98 HD13 -0.49 -0.02 -0.35 -0.04 0.88 -0.03 2ju3A1 LYS 99 H -0.12 0.76 0.37 -0.55 8.42 8.88 2ju3A1 LYS 99 HA -0.09 0.12 1.01 -0.75 4.32 4.60 2ju3A1 LYS 99 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.74 2ju3A1 LYS 99 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.66 2ju3A1 LYS 99 HG2 -0.05 0.06 0.27 -0.04 1.46 1.70 2ju3A1 LYS 99 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.39 2ju3A1 LYS 99 HD2 -0.07 -0.03 0.19 -0.04 1.69 1.74 2ju3A1 LYS 99 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 2ju3A1 LYS 99 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 2ju3A1 LYS 99 HE3 -0.05 -0.05 -0.21 -0.04 2.99 2.64 2ju3A1 SER 100 H -0.03 0.56 0.20 -0.55 8.46 8.64 2ju3A1 SER 100 HA -0.02 0.16 1.12 -0.75 4.49 4.99 2ju3A1 SER 100 HB2 0.06 -0.04 -0.05 -0.04 3.95 3.87 2ju3A1 SER 100 HB3 0.16 0.04 0.21 -0.04 3.93 4.30 2ju3A1 VAL 101 H -0.02 0.96 0.43 -0.55 8.24 9.07 2ju3A1 VAL 101 HA -0.03 0.09 0.94 -0.75 4.13 4.38 2ju3A1 VAL 101 HB -0.02 -0.01 -0.00 -0.04 2.12 2.05 2ju3A1 VAL 101 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.89 2ju3A1 VAL 101 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68 2ju3A1 THR 102 H -0.02 0.39 0.03 -0.55 8.28 8.13 2ju3A1 THR 102 HA -0.01 0.15 0.91 -0.75 4.39 4.69 2ju3A1 THR 102 HB 0.00 -0.20 -0.06 -0.04 4.32 4.02 2ju3A1 THR 102 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2ju3A1 GLU 103 H 0.01 0.59 0.13 -0.55 8.60 8.79 2ju3A1 GLU 103 HA 0.03 -0.02 0.78 -0.75 4.29 4.33 2ju3A1 GLU 103 HB2 0.00 0.09 -0.02 -0.04 2.09 2.13 2ju3A1 GLU 103 HB3 0.02 -0.16 0.23 -0.04 1.99 2.03 2ju3A1 GLU 103 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 2ju3A1 GLU 103 HG3 0.00 0.10 0.09 -0.04 2.34 2.49 2ju3A1 PHE 104 H 0.12 0.15 -0.75 -0.55 8.34 7.31 2ju3A1 PHE 104 HA -0.04 0.21 0.98 -0.75 4.62 5.01 2ju3A1 PHE 104 HB2 -0.07 -0.09 -0.18 -0.04 3.15 2.76 2ju3A1 PHE 104 HB3 -0.04 0.21 0.05 -0.04 3.06 3.24 2ju3A1 PHE 104 HD2 -0.03 0.07 -0.22 -0.04 7.28 7.07 2ju3A1 PHE 104 HE2 0.25 -0.05 -0.35 -0.04 7.38 7.19 2ju3A1 PHE 104 HZ 0.46 0.07 -0.09 -0.04 7.32 7.71 2ju3A1 ASN 105 H 0.04 0.90 0.25 -0.55 8.53 9.17 2ju3A1 ASN 105 HA -0.24 0.17 0.91 -0.75 4.76 4.85 2ju3A1 ASN 105 HB2 -0.05 -0.02 -0.09 -0.04 2.88 2.68 2ju3A1 ASN 105 HB3 -0.04 -0.03 0.16 -0.04 2.79 2.84 2ju3A1 ASN 105 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2ju3A1 ASN 105 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.62 2ju3A1 GLY 106 H -0.50 0.27 0.05 -0.55 8.43 7.70 2ju3A1 GLY 106 HA2 -0.35 0.06 0.37 -0.51 4.01 3.58 2ju3A1 GLY 106 HA3 -0.20 -0.00 0.41 -0.51 4.01 3.70 2ju3A1 ASP 107 H -0.04 0.20 0.44 -0.55 8.40 8.45 2ju3A1 ASP 107 HA 0.43 0.25 0.84 -0.75 4.63 5.40 2ju3A1 ASP 107 HB2 0.21 -0.01 0.20 -0.04 2.71 3.06 2ju3A1 ASP 107 HB3 0.03 0.00 0.00 -0.04 2.70 2.69 2ju3A1 THR 108 H 0.09 0.56 0.24 -0.55 8.28 8.62 2ju3A1 THR 108 HA 0.23 0.25 1.09 -0.75 4.39 5.21 2ju3A1 THR 108 HB 0.07 -0.01 -0.03 -0.04 4.32 4.31 2ju3A1 THR 108 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 2ju3A1 ILE 109 H 0.14 0.84 0.38 -0.55 8.25 9.06 2ju3A1 ILE 109 HA 0.15 0.34 1.17 -0.75 4.18 5.09 2ju3A1 ILE 109 HB -0.02 -0.15 0.01 -0.04 1.89 1.69 2ju3A1 ILE 109 HG12 -0.03 0.04 -0.46 -0.04 1.49 0.99 2ju3A1 ILE 109 HG13 0.02 0.14 -0.23 -0.04 1.21 1.11 2ju3A1 ILE 109 HG23 -0.03 -0.03 -0.27 -0.04 0.93 0.56 2ju3A1 ILE 109 HD13 -0.96 -0.01 -0.22 -0.04 0.88 -0.35 2ju3A1 THR 110 H 0.04 0.89 0.37 -0.55 8.28 9.03 2ju3A1 THR 110 HA -0.01 0.24 1.14 -0.75 4.39 5.01 2ju3A1 THR 110 HB -0.00 -0.06 0.17 -0.04 4.32 4.39 2ju3A1 THR 110 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2ju3A1 ASN 111 H -0.04 1.13 0.41 -0.55 8.53 9.48 2ju3A1 ASN 111 HA -0.02 0.18 0.96 -0.75 4.76 5.13 2ju3A1 ASN 111 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 2ju3A1 ASN 111 HB3 -0.04 -0.08 0.07 -0.04 2.79 2.70 2ju3A1 ASN 111 HD21 -0.00 0.39 0.13 -0.04 7.03 7.50 2ju3A1 ASN 111 HD22 0.02 -0.06 -0.19 -0.04 7.74 7.47 2ju3A1 THR 112 H -0.03 0.78 0.27 -0.55 8.28 8.76 2ju3A1 THR 112 HA -0.08 0.29 1.25 -0.75 4.39 5.10 2ju3A1 THR 112 HB -0.03 -0.08 0.13 -0.04 4.32 4.29 2ju3A1 THR 112 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 2ju3A1 MET 113 H -0.05 0.99 0.41 -0.55 8.47 9.27 2ju3A1 MET 113 HA -0.03 0.12 1.06 -0.75 4.52 4.91 2ju3A1 MET 113 HB2 0.06 -0.01 -0.06 -0.04 2.15 2.10 2ju3A1 MET 113 HB3 -0.05 -0.05 0.05 -0.04 2.03 1.93 2ju3A1 MET 113 HG2 -0.14 0.02 -0.25 -0.04 2.63 2.22 2ju3A1 MET 113 HG3 -0.06 -0.01 -0.07 -0.04 2.56 2.38 2ju3A1 MET 113 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.94 2ju3A1 THR 114 H -0.07 0.57 0.29 -0.55 8.28 8.53 2ju3A1 THR 114 HA -0.02 0.25 1.04 -0.75 4.39 4.91 2ju3A1 THR 114 HB -0.04 -0.12 0.24 -0.04 4.32 4.35 2ju3A1 THR 114 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 2ju3A1 LEU 115 H 0.02 0.89 0.13 -0.55 8.37 8.86 2ju3A1 LEU 115 HA -0.02 0.09 0.95 -0.75 4.35 4.62 2ju3A1 LEU 115 HB2 0.22 -0.00 -0.01 -0.04 1.64 1.81 2ju3A1 LEU 115 HB3 0.12 -0.06 0.15 -0.04 1.64 1.81 2ju3A1 LEU 115 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 2ju3A1 LEU 115 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2ju3A1 LEU 115 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2ju3A1 GLY 116 H -0.03 0.22 0.00 -0.55 8.43 8.08 2ju3A1 GLY 116 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2ju3A1 GLY 116 HA3 -0.01 -0.01 0.44 -0.51 4.01 3.92 2ju3A1 ASP 117 H 0.00 0.11 0.37 -0.55 8.40 8.34 2ju3A1 ASP 117 HA 0.00 0.16 0.75 -0.75 4.63 4.79 2ju3A1 ASP 117 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 2ju3A1 ASP 117 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 2ju3A1 ILE 118 H 0.03 0.36 0.22 -0.55 8.25 8.32 2ju3A1 ILE 118 HA 0.06 0.02 0.46 -0.75 4.18 3.96 2ju3A1 ILE 118 HB 0.20 0.02 -0.10 -0.04 1.89 1.98 2ju3A1 ILE 118 HG12 0.07 0.07 0.26 -0.04 1.49 1.85 2ju3A1 ILE 118 HG13 0.19 -0.17 0.19 -0.04 1.21 1.38 2ju3A1 ILE 118 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 2ju3A1 ILE 118 HD13 0.12 -0.01 0.04 -0.04 0.88 0.99 2ju3A1 VAL 119 H 0.05 0.14 0.25 -0.55 8.24 8.13 2ju3A1 VAL 119 HA 0.01 0.30 1.15 -0.75 4.13 4.84 2ju3A1 VAL 119 HB 0.01 0.04 0.01 -0.04 2.12 2.14 2ju3A1 VAL 119 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2ju3A1 VAL 119 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 2ju3A1 TYR 120 H 0.01 0.92 0.41 -0.55 8.29 9.09 2ju3A1 TYR 120 HA -0.06 0.23 0.93 -0.75 4.56 4.91 2ju3A1 TYR 120 HB2 -0.49 0.00 -0.17 -0.04 3.06 2.37 2ju3A1 TYR 120 HB3 -0.38 -0.11 0.07 -0.04 2.98 2.53 2ju3A1 TYR 120 HD2 -0.13 0.05 -0.15 -0.04 7.15 6.87 2ju3A1 TYR 120 HE2 0.23 -0.08 -0.13 -0.04 6.85 6.82 2ju3A1 LYS 121 H -0.38 0.65 0.33 -0.55 8.42 8.47 2ju3A1 LYS 121 HA -0.26 0.47 1.14 -0.75 4.32 4.92 2ju3A1 LYS 121 HB2 -0.10 -0.02 -0.13 -0.04 1.87 1.58 2ju3A1 LYS 121 HB3 -0.12 -0.16 0.01 -0.04 1.79 1.47 2ju3A1 LYS 121 HG2 -0.10 0.25 -0.05 -0.04 1.46 1.52 2ju3A1 LYS 121 HG3 -0.06 -0.04 -0.12 -0.04 1.46 1.19 2ju3A1 LYS 121 HD2 -0.08 -0.10 -0.36 -0.04 1.69 1.11 2ju3A1 LYS 121 HD3 -0.05 0.04 -0.24 -0.04 1.68 1.38 2ju3A1 LYS 121 HE2 -0.03 0.01 -0.13 -0.04 2.99 2.80 2ju3A1 LYS 121 HE3 -0.04 -0.02 -0.13 -0.04 2.99 2.76 2ju3A1 ARG 122 H -0.18 0.84 0.44 -0.55 8.46 9.00 2ju3A1 ARG 122 HA -0.13 0.16 0.85 -0.75 4.34 4.46 2ju3A1 ARG 122 HB2 -0.06 -0.08 0.04 -0.04 1.90 1.76 2ju3A1 ARG 122 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 2ju3A1 ARG 122 HG2 -0.21 0.11 -0.05 -0.04 1.67 1.48 2ju3A1 ARG 122 HG3 -0.43 -0.07 -0.41 -0.04 1.67 0.73 2ju3A1 ARG 122 HD2 0.12 0.02 -0.08 -0.04 3.22 3.24 2ju3A1 ARG 122 HD3 0.47 0.01 -0.13 -0.04 3.22 3.54 2ju3A1 VAL 123 H -0.03 1.21 0.38 -0.55 8.24 9.25 2ju3A1 VAL 123 HA 0.00 0.43 1.31 -0.75 4.13 5.12 2ju3A1 VAL 123 HB 0.00 -0.18 0.27 -0.04 2.12 2.18 2ju3A1 VAL 123 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 2ju3A1 VAL 123 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.67 2ju3A1 SER 124 H 0.03 0.64 0.29 -0.55 8.46 8.89 2ju3A1 SER 124 HA 0.06 0.10 0.86 -0.75 4.49 4.76 2ju3A1 SER 124 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.88 2ju3A1 SER 124 HB3 0.11 0.06 -0.42 -0.04 3.93 3.64 2ju3A1 LYS 125 H 0.10 0.72 0.24 -0.55 8.42 8.93 2ju3A1 LYS 125 HA 0.21 0.21 1.17 -0.75 4.32 5.16 2ju3A1 LYS 125 HB2 0.07 -0.08 -0.06 -0.04 1.87 1.76 2ju3A1 LYS 125 HB3 0.06 0.06 0.12 -0.04 1.79 1.99 2ju3A1 LYS 125 HG2 0.10 -0.04 0.07 -0.04 1.46 1.55 2ju3A1 LYS 125 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 2ju3A1 LYS 125 HD2 0.05 0.12 -0.34 -0.04 1.69 1.48 2ju3A1 LYS 125 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 2ju3A1 LYS 125 HE2 0.03 -0.06 0.00 -0.04 2.99 2.92 2ju3A1 LYS 125 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 2ju3A1 ARG 126 H 0.17 0.34 0.27 -0.55 8.46 8.69 2ju3A1 ARG 126 HA -0.34 0.11 0.49 -0.75 4.34 3.85 2ju3A1 ARG 126 HB2 0.12 -0.05 0.27 -0.04 1.90 2.20 2ju3A1 ARG 126 HB3 0.01 -0.05 0.00 -0.04 1.80 1.72 2ju3A1 ARG 126 HG2 0.22 0.08 0.15 -0.04 1.67 2.08 2ju3A1 ARG 126 HG3 0.40 -0.04 0.09 -0.04 1.67 2.07 2ju3A1 ARG 126 HD2 -1.32 0.09 0.08 -0.04 3.22 2.03 2ju3A1 ARG 126 HD3 -0.67 0.03 -0.03 -0.04 3.22 2.52 2ju3A1 ILE 127 H -0.19 0.47 0.25 -0.55 8.25 8.23 2ju3A1 ILE 127 HA -0.03 0.28 0.90 -0.75 4.18 4.57 2ju3A1 ILE 127 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 2ju3A1 ILE 127 HG12 -0.08 -0.04 -0.14 -0.04 1.49 1.20 2ju3A1 ILE 127 HG13 -0.11 0.01 0.02 -0.04 1.21 1.10 2ju3A1 ILE 127 HG23 -0.01 0.01 0.03 -0.04 0.93 0.91 2ju3A1 ILE 127 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72