============================================================================= 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. TYR 5 0.840 12.188 -10.706 -30.471 -99.200 -91.000 PHE 20 1.000 7.080 0.057 -16.736 -99.200 -91.000 PHE 24 1.000 18.797 -1.514 -15.204 -99.200 -91.000 PHE 27 1.000 19.438 -6.939 -6.877 -99.200 -91.000 PHE 74 1.000 22.008 0.013 -21.927 -99.200 -91.000 PHE 77 1.000 14.087 -2.489 -17.961 -99.200 -91.000 PHE 101 1.000 6.730 -43.707 -31.637 -99.200 -91.000 PHE 104 1.000 16.712 -42.278 -31.233 -99.200 -91.000 TYR 111 0.840 4.813 -52.510 -29.001 -99.200 -91.000 TYR 150 0.840 2.507 -41.960 -31.016 -99.200 -91.000 TRP 153 1.040 8.505 -41.063 -27.285 -99.200 -91.000 TRP6 153 1.020 10.642 -42.025 -27.010 -99.200 -91.000 PHE 156 1.000 11.851 -42.268 -21.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt3A1 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.88 2jt3A1 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2jt3A1 MET 1 HB3 0.01 -0.00 -0.06 -0.04 2.03 1.93 2jt3A1 MET 1 HG2 0.00 0.01 0.00 -0.04 2.63 2.60 2jt3A1 MET 1 HG3 -0.00 -0.03 0.08 -0.04 2.56 2.57 2jt3A1 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 2jt3A1 ASP 2 H -0.00 0.07 0.10 -0.55 8.40 8.02 2jt3A1 ASP 2 HA 0.01 0.18 0.80 -0.75 4.63 4.87 2jt3A1 ASP 2 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 2jt3A1 ASP 2 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.63 2jt3A1 ASP 3 H 0.00 0.15 0.17 -0.55 8.40 8.17 2jt3A1 ASP 3 HA -0.06 0.29 0.89 -0.75 4.63 5.00 2jt3A1 ASP 3 HB2 0.20 -0.23 0.08 -0.04 2.71 2.72 2jt3A1 ASP 3 HB3 0.12 0.03 0.14 -0.04 2.70 2.95 2jt3A1 ILE 4 H -0.37 0.29 0.16 -0.55 8.25 7.77 2jt3A1 ILE 4 HA -0.17 0.11 0.39 -0.75 4.18 3.75 2jt3A1 ILE 4 HB -0.23 0.06 0.10 -0.04 1.89 1.77 2jt3A1 ILE 4 HG12 -1.18 -0.09 0.10 -0.04 1.49 0.27 2jt3A1 ILE 4 HG13 -0.73 0.04 -0.26 -0.04 1.21 0.22 2jt3A1 ILE 4 HG23 -0.20 0.03 0.07 -0.04 0.93 0.79 2jt3A1 ILE 4 HD13 -0.26 0.04 0.01 -0.04 0.88 0.63 2jt3A1 TYR 5 H -0.67 0.05 -0.32 -0.55 8.29 6.80 2jt3A1 TYR 5 HA -0.05 0.17 0.51 -0.75 4.56 4.43 2jt3A1 TYR 5 HB2 -0.05 -0.03 0.06 -0.04 3.06 3.00 2jt3A1 TYR 5 HB3 -0.06 0.07 0.03 -0.04 2.98 2.98 2jt3A1 TYR 5 HD2 -0.04 -0.00 -0.04 -0.04 7.15 7.03 2jt3A1 TYR 5 HE2 -0.03 0.10 0.00 -0.04 6.85 6.89 2jt3A1 LYS 6 H 0.15 0.11 -0.03 -0.55 8.42 8.09 2jt3A1 LYS 6 HA 0.02 0.07 0.43 -0.75 4.32 4.09 2jt3A1 LYS 6 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 2jt3A1 LYS 6 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 2jt3A1 LYS 6 HG2 0.03 0.06 0.18 -0.04 1.46 1.69 2jt3A1 LYS 6 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 2jt3A1 LYS 6 HD2 0.11 -0.03 0.06 -0.04 1.69 1.79 2jt3A1 LYS 6 HD3 0.05 0.00 0.07 -0.04 1.68 1.76 2jt3A1 LYS 6 HE2 0.02 0.07 0.04 -0.04 2.99 3.07 2jt3A1 LYS 6 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 2jt3A1 ALA 7 H -0.03 0.34 -0.45 -0.55 8.40 7.72 2jt3A1 ALA 7 HA -0.02 0.06 0.42 -0.75 4.34 4.05 2jt3A1 ALA 7 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2jt3A1 ALA 8 H -0.04 0.33 -0.30 -0.55 8.40 7.84 2jt3A1 ALA 8 HA -0.05 0.08 0.49 -0.75 4.34 4.11 2jt3A1 ALA 8 HB3 -0.06 0.05 0.13 -0.04 1.41 1.49 2jt3A1 VAL 9 H -0.03 0.37 -0.10 -0.55 8.24 7.93 2jt3A1 VAL 9 HA -0.04 0.03 0.38 -0.75 4.13 3.75 2jt3A1 VAL 9 HB -0.01 0.07 0.10 -0.04 2.12 2.24 2jt3A1 VAL 9 HG13 0.01 0.00 0.00 -0.04 0.97 0.95 2jt3A1 VAL 9 HG23 -0.06 0.05 -0.01 -0.04 0.95 0.90 2jt3A1 GLU 10 H -0.01 0.34 -0.39 -0.55 8.60 8.00 2jt3A1 GLU 10 HA 0.01 0.06 0.45 -0.75 4.29 4.05 2jt3A1 GLU 10 HB2 -0.00 0.10 0.07 -0.04 2.09 2.22 2jt3A1 GLU 10 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 2jt3A1 GLU 10 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2jt3A1 GLU 10 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2jt3A1 GLN 11 H -0.02 0.18 -0.55 -0.55 8.47 7.53 2jt3A1 GLN 11 HA -0.01 0.06 0.59 -0.75 4.36 4.24 2jt3A1 GLN 11 HB2 -0.03 0.08 0.25 -0.04 2.15 2.40 2jt3A1 GLN 11 HB3 -0.03 -0.10 0.03 -0.04 2.02 1.88 2jt3A1 GLN 11 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 2jt3A1 GLN 11 HG3 -0.03 -0.06 -0.00 -0.04 2.39 2.26 2jt3A1 GLN 11 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.92 2jt3A1 GLN 11 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 2jt3A1 LEU 12 H -0.03 0.41 -0.18 -0.55 8.37 8.02 2jt3A1 LEU 12 HA -0.04 -0.04 0.52 -0.75 4.35 4.04 2jt3A1 LEU 12 HB2 -0.03 0.15 0.20 -0.04 1.64 1.91 2jt3A1 LEU 12 HB3 -0.04 -0.11 -0.00 -0.04 1.64 1.45 2jt3A1 LEU 12 HG -0.08 0.08 -0.01 -0.04 1.64 1.58 2jt3A1 LEU 12 HD13 -0.14 -0.03 -0.07 -0.04 0.93 0.65 2jt3A1 LEU 12 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 2jt3A1 THR 13 H -0.01 0.16 0.25 -0.55 8.28 8.14 2jt3A1 THR 13 HA 0.01 0.14 0.38 -0.75 4.39 4.17 2jt3A1 THR 13 HB 0.02 -0.29 0.06 -0.04 4.32 4.07 2jt3A1 THR 13 HG23 0.01 0.05 0.10 -0.04 1.22 1.34 2jt3A1 GLU 14 H 0.03 0.22 0.21 -0.55 8.60 8.52 2jt3A1 GLU 14 HA 0.06 0.14 0.39 -0.75 4.29 4.13 2jt3A1 GLU 14 HB2 0.04 0.04 0.08 -0.04 2.09 2.20 2jt3A1 GLU 14 HB3 0.03 0.09 0.16 -0.04 1.99 2.23 2jt3A1 GLU 14 HG2 0.02 -0.08 0.13 -0.04 2.34 2.37 2jt3A1 GLU 14 HG3 0.03 0.03 -0.14 -0.04 2.34 2.22 2jt3A1 GLU 15 H 0.03 0.06 -0.29 -0.55 8.60 7.86 2jt3A1 GLU 15 HA 0.05 0.15 0.52 -0.75 4.29 4.26 2jt3A1 GLU 15 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 2jt3A1 GLU 15 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 2jt3A1 GLU 15 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 2jt3A1 GLU 15 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2jt3A1 GLN 16 H 0.04 0.08 -0.32 -0.55 8.47 7.72 2jt3A1 GLN 16 HA 0.07 0.13 0.53 -0.75 4.36 4.34 2jt3A1 GLN 16 HB2 0.01 -0.01 0.20 -0.04 2.15 2.31 2jt3A1 GLN 16 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 2jt3A1 GLN 16 HG2 0.03 -0.04 0.01 -0.04 2.40 2.35 2jt3A1 GLN 16 HG3 0.01 0.02 0.07 -0.04 2.39 2.44 2jt3A1 GLN 16 HE21 0.01 0.00 0.02 -0.04 6.97 6.97 2jt3A1 GLN 16 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2jt3A1 LYS 17 H 0.05 0.77 -0.03 -0.55 8.42 8.66 2jt3A1 LYS 17 HA 0.06 0.06 0.44 -0.75 4.32 4.13 2jt3A1 LYS 17 HB2 0.19 -0.05 0.02 -0.04 1.87 1.98 2jt3A1 LYS 17 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2jt3A1 LYS 17 HG2 0.07 0.17 -0.14 -0.04 1.46 1.52 2jt3A1 LYS 17 HG3 0.08 0.02 0.04 -0.04 1.46 1.57 2jt3A1 LYS 17 HD2 0.11 0.07 -0.03 -0.04 1.69 1.81 2jt3A1 LYS 17 HD3 0.20 -0.10 -0.36 -0.04 1.68 1.37 2jt3A1 LYS 17 HE2 0.21 -0.05 -0.06 -0.04 2.99 3.04 2jt3A1 LYS 17 HE3 0.16 0.03 -0.03 -0.04 2.99 3.11 2jt3A1 ASN 18 H 0.11 0.27 -0.54 -0.55 8.53 7.83 2jt3A1 ASN 18 HA 0.13 0.00 0.34 -0.75 4.76 4.48 2jt3A1 ASN 18 HB2 0.07 0.12 0.17 -0.04 2.88 3.20 2jt3A1 ASN 18 HB3 0.08 0.09 0.10 -0.04 2.79 3.02 2jt3A1 ASN 18 HD21 0.06 0.07 -0.03 -0.04 7.03 7.09 2jt3A1 ASN 18 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.63 2jt3A1 GLU 19 H 0.19 0.34 -0.55 -0.55 8.60 8.03 2jt3A1 GLU 19 HA 0.09 0.07 0.42 -0.75 4.29 4.12 2jt3A1 GLU 19 HB2 0.28 0.24 0.14 -0.04 2.09 2.71 2jt3A1 GLU 19 HB3 0.12 -0.03 0.00 -0.04 1.99 2.04 2jt3A1 GLU 19 HG2 0.06 -0.03 0.05 -0.04 2.34 2.38 2jt3A1 GLU 19 HG3 0.10 0.07 0.06 -0.04 2.34 2.53 2jt3A1 PHE 20 H 0.49 0.35 -0.31 -0.55 8.34 8.31 2jt3A1 PHE 20 HA 0.14 0.14 0.72 -0.75 4.62 4.87 2jt3A1 PHE 20 HB2 0.28 0.10 0.15 -0.04 3.15 3.64 2jt3A1 PHE 20 HB3 0.41 -0.04 0.06 -0.04 3.06 3.45 2jt3A1 PHE 20 HD2 0.10 -0.01 -0.01 -0.04 7.28 7.32 2jt3A1 PHE 20 HE2 0.04 0.01 -0.01 -0.04 7.38 7.37 2jt3A1 PHE 20 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 2jt3A1 LYS 21 H 0.26 0.46 -0.13 -0.55 8.42 8.46 2jt3A1 LYS 21 HA -0.45 0.02 0.54 -0.75 4.32 3.67 2jt3A1 LYS 21 HB2 0.15 0.10 0.08 -0.04 1.87 2.15 2jt3A1 LYS 21 HB3 0.15 -0.01 0.05 -0.04 1.79 1.94 2jt3A1 LYS 21 HG2 -0.71 -0.06 0.05 -0.04 1.46 0.69 2jt3A1 LYS 21 HG3 0.25 0.04 -0.06 -0.04 1.46 1.64 2jt3A1 LYS 21 HD2 0.30 -0.02 0.01 -0.04 1.69 1.94 2jt3A1 LYS 21 HD3 0.16 -0.02 -0.00 -0.04 1.68 1.78 2jt3A1 LYS 21 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.03 2jt3A1 LYS 21 HE3 0.15 0.02 -0.11 -0.04 2.99 3.01 2jt3A1 ALA 22 H 0.09 0.22 -0.73 -0.55 8.40 7.43 2jt3A1 ALA 22 HA 0.00 0.09 0.46 -0.75 4.34 4.15 2jt3A1 ALA 22 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 2jt3A1 ALA 23 H 0.06 0.28 -0.41 -0.55 8.40 7.78 2jt3A1 ALA 23 HA 0.04 0.15 0.54 -0.75 4.34 4.31 2jt3A1 ALA 23 HB3 0.10 0.07 0.09 -0.04 1.41 1.62 2jt3A1 PHE 24 H 0.18 0.22 -0.02 -0.55 8.34 8.17 2jt3A1 PHE 24 HA 0.05 0.07 0.50 -0.75 4.62 4.49 2jt3A1 PHE 24 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.15 2jt3A1 PHE 24 HB3 -0.23 0.04 0.11 -0.04 3.06 2.95 2jt3A1 PHE 24 HD2 -0.19 -0.01 -0.01 -0.04 7.28 7.03 2jt3A1 PHE 24 HE2 -0.03 0.06 -0.03 -0.04 7.38 7.34 2jt3A1 PHE 24 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.29 2jt3A1 ASP 25 H -0.13 0.26 -0.44 -0.55 8.40 7.54 2jt3A1 ASP 25 HA -0.91 0.01 0.29 -0.75 4.63 3.27 2jt3A1 ASP 25 HB2 -0.21 0.06 0.11 -0.04 2.71 2.63 2jt3A1 ASP 25 HB3 -0.12 0.02 0.07 -0.04 2.70 2.62 2jt3A1 ILE 26 H -0.11 0.21 -0.87 -0.55 8.25 6.93 2jt3A1 ILE 26 HA -0.11 0.10 0.47 -0.75 4.18 3.89 2jt3A1 ILE 26 HB -0.02 -0.01 0.13 -0.04 1.89 1.94 2jt3A1 ILE 26 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.38 2jt3A1 ILE 26 HG13 -0.03 0.16 0.12 -0.04 1.21 1.42 2jt3A1 ILE 26 HG23 -0.12 -0.02 -0.04 -0.04 0.93 0.71 2jt3A1 ILE 26 HD13 -0.01 -0.03 0.08 -0.04 0.88 0.88 2jt3A1 PHE 27 H 0.11 0.19 -0.01 -0.55 8.34 8.08 2jt3A1 PHE 27 HA -0.04 0.07 0.45 -0.75 4.62 4.34 2jt3A1 PHE 27 HB2 -0.02 -0.01 0.23 -0.04 3.15 3.31 2jt3A1 PHE 27 HB3 -0.01 0.08 0.10 -0.04 3.06 3.19 2jt3A1 PHE 27 HD2 0.00 0.07 0.07 -0.04 7.28 7.38 2jt3A1 PHE 27 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 2jt3A1 PHE 27 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 2jt3A1 VAL 28 H -0.05 0.45 -0.04 -0.55 8.24 8.05 2jt3A1 VAL 28 HA 0.02 0.10 0.27 -0.75 4.13 3.77 2jt3A1 VAL 28 HB -0.06 -0.05 -0.08 -0.04 2.12 1.88 2jt3A1 VAL 28 HG13 -0.05 0.09 -0.26 -0.04 0.97 0.70 2jt3A1 VAL 28 HG23 -0.59 -0.02 -0.18 -0.04 0.95 0.12 2jt3A1 LEU 29 H -0.12 0.14 -1.06 -0.55 8.37 6.78 2jt3A1 LEU 29 HA -0.09 -0.02 0.34 -0.75 4.35 3.83 2jt3A1 LEU 29 HB2 -0.11 0.22 0.25 -0.04 1.64 1.95 2jt3A1 LEU 29 HB3 -0.09 -0.00 0.03 -0.04 1.64 1.54 2jt3A1 LEU 29 HG -0.06 -0.06 0.10 -0.04 1.64 1.57 2jt3A1 LEU 29 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 2jt3A1 LEU 29 HD23 -0.07 -0.03 0.02 -0.04 0.89 0.77 2jt3A1 GLY 30 H -0.04 0.51 -0.43 -0.55 8.43 7.93 2jt3A1 GLY 30 HA2 -0.03 0.17 0.86 -0.51 4.01 4.50 2jt3A1 GLY 30 HA3 -0.03 -0.06 0.33 -0.51 4.01 3.74 2jt3A1 ALA 31 H -0.01 0.75 -0.25 -0.55 8.40 8.35 2jt3A1 ALA 31 HA 0.03 0.11 0.90 -0.75 4.34 4.63 2jt3A1 ALA 31 HB3 0.05 -0.06 -0.02 -0.04 1.41 1.34 2jt3A1 GLU 32 H 0.03 0.03 0.17 -0.55 8.60 8.28 2jt3A1 GLU 32 HA 0.01 0.31 0.88 -0.75 4.29 4.74 2jt3A1 GLU 32 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2jt3A1 GLU 32 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2jt3A1 GLU 32 HG2 0.02 -0.12 0.09 -0.04 2.34 2.28 2jt3A1 GLU 32 HG3 0.02 0.04 -0.24 -0.04 2.34 2.11 2jt3A1 ASP 33 H 0.03 -0.04 0.11 -0.55 8.40 7.96 2jt3A1 ASP 33 HA 0.04 0.23 0.59 -0.75 4.63 4.73 2jt3A1 ASP 33 HB2 0.04 -0.07 0.08 -0.04 2.71 2.72 2jt3A1 ASP 33 HB3 0.04 -0.01 0.02 -0.04 2.70 2.70 2jt3A1 GLY 34 H 0.05 0.06 -0.42 -0.55 8.43 7.57 2jt3A1 GLY 34 HA2 0.08 0.14 0.18 -0.51 4.01 3.90 2jt3A1 GLY 34 HA3 0.13 0.15 0.59 -0.51 4.01 4.36 2jt3A1 SER 35 H 0.08 -0.05 -0.57 -0.55 8.46 7.37 2jt3A1 SER 35 HA 0.14 0.16 0.33 -0.75 4.49 4.37 2jt3A1 SER 35 HB2 0.05 -0.13 -0.03 -0.04 3.95 3.81 2jt3A1 SER 35 HB3 0.06 0.07 -0.16 -0.04 3.93 3.85 2jt3A1 ILE 36 H 0.08 0.09 0.08 -0.55 8.25 7.96 2jt3A1 ILE 36 HA 0.11 0.16 0.52 -0.75 4.18 4.21 2jt3A1 ILE 36 HB -0.04 -0.07 0.12 -0.04 1.89 1.87 2jt3A1 ILE 36 HG12 0.29 0.04 0.01 -0.04 1.49 1.79 2jt3A1 ILE 36 HG13 0.15 0.02 0.05 -0.04 1.21 1.39 2jt3A1 ILE 36 HG23 -0.45 0.00 -0.04 -0.04 0.93 0.40 2jt3A1 ILE 36 HD13 0.22 -0.02 0.12 -0.04 0.88 1.16 2jt3A1 SER 37 H -0.01 0.06 0.01 -0.55 8.46 7.97 2jt3A1 SER 37 HA 0.02 0.26 0.73 -0.75 4.49 4.75 2jt3A1 SER 37 HB2 -0.10 -0.04 -0.03 -0.04 3.95 3.74 2jt3A1 SER 37 HB3 -0.04 -0.12 -0.13 -0.04 3.93 3.60 2jt3A1 THR 38 H 0.03 0.26 0.09 -0.55 8.28 8.11 2jt3A1 THR 38 HA 0.02 0.11 0.42 -0.75 4.39 4.19 2jt3A1 THR 38 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 2jt3A1 THR 38 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2jt3A1 LYS 39 H 0.01 0.12 -0.09 -0.55 8.42 7.91 2jt3A1 LYS 39 HA 0.00 0.24 0.74 -0.75 4.32 4.54 2jt3A1 LYS 39 HB2 0.00 0.03 0.08 -0.04 1.87 1.93 2jt3A1 LYS 39 HB3 -0.00 0.03 0.18 -0.04 1.79 1.96 2jt3A1 LYS 39 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.32 2jt3A1 LYS 39 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 2jt3A1 LYS 39 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2jt3A1 LYS 39 HD3 0.01 0.04 -0.06 -0.04 1.68 1.62 2jt3A1 LYS 39 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2jt3A1 LYS 39 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2jt3A1 GLU 40 H -0.01 0.40 -0.88 -0.55 8.60 7.57 2jt3A1 GLU 40 HA -0.03 0.08 0.42 -0.75 4.29 4.02 2jt3A1 GLU 40 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 2jt3A1 GLU 40 HB3 -0.01 0.09 0.05 -0.04 1.99 2.07 2jt3A1 GLU 40 HG2 -0.03 -0.11 0.17 -0.04 2.34 2.33 2jt3A1 GLU 40 HG3 -0.06 0.07 0.06 -0.04 2.34 2.37 2jt3A1 LEU 41 H -0.01 0.14 -0.49 -0.55 8.37 7.47 2jt3A1 LEU 41 HA -0.01 0.33 0.47 -0.75 4.35 4.38 2jt3A1 LEU 41 HB2 -0.00 0.11 0.15 -0.04 1.64 1.85 2jt3A1 LEU 41 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 2jt3A1 LEU 41 HG -0.01 0.04 0.01 -0.04 1.64 1.64 2jt3A1 LEU 41 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2jt3A1 LEU 41 HD23 -0.01 0.03 0.10 -0.04 0.89 0.97 2jt3A1 GLY 42 H -0.01 0.28 -0.30 -0.55 8.43 7.85 2jt3A1 GLY 42 HA2 -0.01 0.12 0.49 -0.51 4.01 4.09 2jt3A1 GLY 42 HA3 -0.01 0.07 0.26 -0.51 4.01 3.83 2jt3A1 LYS 43 H -0.02 0.16 -0.33 -0.55 8.42 7.68 2jt3A1 LYS 43 HA -0.02 0.15 0.60 -0.75 4.32 4.29 2jt3A1 LYS 43 HB2 -0.03 -0.05 0.21 -0.04 1.87 1.96 2jt3A1 LYS 43 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 2jt3A1 LYS 43 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 2jt3A1 LYS 43 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 2jt3A1 LYS 43 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.70 2jt3A1 LYS 43 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 2jt3A1 LYS 43 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2jt3A1 LYS 43 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2jt3A1 VAL 44 H -0.02 0.78 0.12 -0.55 8.24 8.57 2jt3A1 VAL 44 HA -0.02 0.05 0.37 -0.75 4.13 3.77 2jt3A1 VAL 44 HB -0.02 -0.08 0.06 -0.04 2.12 2.03 2jt3A1 VAL 44 HG13 -0.02 0.07 -0.12 -0.04 0.97 0.86 2jt3A1 VAL 44 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 2jt3A1 MET 45 H -0.02 0.23 -0.63 -0.55 8.47 7.50 2jt3A1 MET 45 HA -0.02 0.08 0.45 -0.75 4.52 4.27 2jt3A1 MET 45 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 2jt3A1 MET 45 HB3 -0.02 0.17 0.12 -0.04 2.03 2.26 2jt3A1 MET 45 HG2 -0.01 -0.08 0.06 -0.04 2.63 2.56 2jt3A1 MET 45 HG3 -0.02 0.18 -0.15 -0.04 2.56 2.53 2jt3A1 MET 45 HE3 -0.01 -0.05 0.07 -0.04 2.10 2.07 2jt3A1 ARG 46 H -0.02 0.36 -0.46 -0.55 8.46 7.78 2jt3A1 ARG 46 HA -0.02 0.01 0.53 -0.75 4.34 4.11 2jt3A1 ARG 46 HB2 -0.02 0.15 0.13 -0.04 1.90 2.12 2jt3A1 ARG 46 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 2jt3A1 ARG 46 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.63 2jt3A1 ARG 46 HG3 -0.02 0.01 0.27 -0.04 1.67 1.89 2jt3A1 ARG 46 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 2jt3A1 ARG 46 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2jt3A1 MET 47 H -0.02 0.25 -0.33 -0.55 8.47 7.82 2jt3A1 MET 47 HA -0.02 0.05 0.33 -0.75 4.52 4.12 2jt3A1 MET 47 HB2 -0.03 0.10 -0.00 -0.04 2.15 2.18 2jt3A1 MET 47 HB3 -0.03 0.01 0.03 -0.04 2.03 2.01 2jt3A1 MET 47 HG2 -0.02 0.03 0.13 -0.04 2.63 2.73 2jt3A1 MET 47 HG3 -0.02 -0.09 0.04 -0.04 2.56 2.45 2jt3A1 MET 47 HE3 -0.02 -0.03 -0.15 -0.04 2.10 1.86 2jt3A1 LEU 48 H -0.03 0.12 -0.72 -0.55 8.37 7.20 2jt3A1 LEU 48 HA -0.03 0.18 0.61 -0.75 4.35 4.36 2jt3A1 LEU 48 HB2 -0.03 0.10 0.03 -0.04 1.64 1.70 2jt3A1 LEU 48 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.52 2jt3A1 LEU 48 HG -0.04 0.05 -0.09 -0.04 1.64 1.52 2jt3A1 LEU 48 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2jt3A1 LEU 48 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2jt3A1 GLY 49 H -0.02 0.18 -0.28 -0.55 8.43 7.76 2jt3A1 GLY 49 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 2jt3A1 GLY 49 HA3 -0.02 0.08 0.44 -0.51 4.01 4.00 2jt3A1 GLN 50 H -0.02 0.21 -0.05 -0.55 8.47 8.07 2jt3A1 GLN 50 HA -0.02 0.02 0.54 -0.75 4.36 4.15 2jt3A1 GLN 50 HB2 -0.02 0.01 -0.20 -0.04 2.15 1.90 2jt3A1 GLN 50 HB3 -0.02 -0.07 -0.05 -0.04 2.02 1.84 2jt3A1 GLN 50 HG2 -0.02 -0.07 0.18 -0.04 2.40 2.44 2jt3A1 GLN 50 HG3 -0.02 0.29 -0.21 -0.04 2.39 2.41 2jt3A1 GLN 50 HE21 -0.02 -0.11 0.12 -0.04 6.97 6.92 2jt3A1 GLN 50 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.66 2jt3A1 ASN 51 H -0.02 0.17 -0.06 -0.55 8.53 8.07 2jt3A1 ASN 51 HA -0.02 0.14 0.65 -0.75 4.76 4.79 2jt3A1 ASN 51 HB2 -0.02 0.03 -0.27 -0.04 2.88 2.58 2jt3A1 ASN 51 HB3 -0.02 0.00 0.10 -0.04 2.79 2.83 2jt3A1 ASN 51 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2jt3A1 ASN 51 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 2jt3A1 PRO 52 HA -0.02 0.09 0.48 -0.51 4.44 4.48 2jt3A1 PRO 52 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 2jt3A1 PRO 52 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2jt3A1 PRO 52 HG2 -0.01 -0.09 0.12 -0.04 2.03 2.00 2jt3A1 PRO 52 HG3 -0.02 0.10 0.03 -0.04 2.03 2.10 2jt3A1 PRO 52 HD2 -0.02 0.18 -0.03 -0.04 3.68 3.77 2jt3A1 PRO 52 HD3 -0.02 0.08 -0.08 -0.04 3.65 3.59 2jt3A1 THR 53 H -0.01 0.17 0.05 -0.55 8.28 7.94 2jt3A1 THR 53 HA -0.01 0.29 0.75 -0.75 4.39 4.67 2jt3A1 THR 53 HB -0.00 0.18 0.03 -0.04 4.32 4.49 2jt3A1 THR 53 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 2jt3A1 PRO 54 HA -0.01 0.11 0.43 -0.51 4.44 4.47 2jt3A1 PRO 54 HB2 -0.00 0.06 0.02 -0.04 2.28 2.32 2jt3A1 PRO 54 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 2jt3A1 PRO 54 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 2jt3A1 PRO 54 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2jt3A1 PRO 54 HD2 -0.00 0.13 0.25 -0.04 3.68 4.01 2jt3A1 PRO 54 HD3 -0.01 0.23 0.17 -0.04 3.65 3.99 2jt3A1 GLU 55 H -0.00 0.10 -0.34 -0.55 8.60 7.82 2jt3A1 GLU 55 HA -0.00 0.17 0.55 -0.75 4.29 4.26 2jt3A1 GLU 55 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2jt3A1 GLU 55 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 2jt3A1 GLU 55 HG2 0.00 0.06 -0.04 -0.04 2.34 2.32 2jt3A1 GLU 55 HG3 -0.00 0.00 -0.35 -0.04 2.34 1.96 2jt3A1 GLU 56 H -0.01 0.14 -0.23 -0.55 8.60 7.96 2jt3A1 GLU 56 HA -0.01 0.17 0.55 -0.75 4.29 4.25 2jt3A1 GLU 56 HB2 -0.01 0.06 0.09 -0.04 2.09 2.20 2jt3A1 GLU 56 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2jt3A1 GLU 56 HG2 -0.00 -0.09 -0.05 -0.04 2.34 2.16 2jt3A1 GLU 56 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2jt3A1 LEU 57 H -0.01 0.21 -0.25 -0.55 8.37 7.77 2jt3A1 LEU 57 HA -0.01 0.09 0.38 -0.75 4.35 4.06 2jt3A1 LEU 57 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2jt3A1 LEU 57 HB3 -0.01 0.09 0.12 -0.04 1.64 1.79 2jt3A1 LEU 57 HG -0.01 0.03 -0.39 -0.04 1.64 1.23 2jt3A1 LEU 57 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2jt3A1 LEU 57 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2jt3A1 GLN 58 H -0.01 0.25 -0.49 -0.55 8.47 7.67 2jt3A1 GLN 58 HA -0.01 0.03 0.36 -0.75 4.36 3.99 2jt3A1 GLN 58 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 2jt3A1 GLN 58 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2jt3A1 GLN 58 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 2jt3A1 GLN 58 HG3 -0.00 -0.04 -0.21 -0.04 2.39 2.09 2jt3A1 GLN 58 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2jt3A1 GLN 58 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 2jt3A1 GLU 59 H -0.01 0.37 -0.56 -0.55 8.60 7.86 2jt3A1 GLU 59 HA -0.01 0.09 0.51 -0.75 4.29 4.13 2jt3A1 GLU 59 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 2jt3A1 GLU 59 HB3 -0.01 0.10 0.05 -0.04 1.99 2.09 2jt3A1 GLU 59 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2jt3A1 GLU 59 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2jt3A1 MET 60 H -0.01 0.36 -0.17 -0.55 8.47 8.09 2jt3A1 MET 60 HA -0.02 0.08 0.37 -0.75 4.52 4.19 2jt3A1 MET 60 HB2 -0.02 0.04 0.11 -0.04 2.15 2.23 2jt3A1 MET 60 HB3 -0.02 0.26 0.21 -0.04 2.03 2.44 2jt3A1 MET 60 HG2 -0.03 0.03 -0.02 -0.04 2.63 2.57 2jt3A1 MET 60 HG3 -0.03 -0.08 -0.36 -0.04 2.56 2.06 2jt3A1 MET 60 HE3 -0.03 0.03 -0.01 -0.04 2.10 2.05 2jt3A1 ILE 61 H -0.02 0.37 -0.28 -0.55 8.25 7.78 2jt3A1 ILE 61 HA -0.02 -0.08 0.40 -0.75 4.18 3.72 2jt3A1 ILE 61 HB -0.01 0.24 0.03 -0.04 1.89 2.11 2jt3A1 ILE 61 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 2jt3A1 ILE 61 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.13 2jt3A1 ILE 61 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2jt3A1 ILE 61 HD13 -0.01 0.07 0.03 -0.04 0.88 0.94 2jt3A1 ASP 62 H -0.02 0.30 -0.53 -0.55 8.40 7.60 2jt3A1 ASP 62 HA -0.02 0.17 0.47 -0.75 4.63 4.50 2jt3A1 ASP 62 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2jt3A1 ASP 62 HB3 -0.01 0.10 0.01 -0.04 2.70 2.76 2jt3A1 GLU 63 H -0.03 0.28 -0.52 -0.55 8.60 7.78 2jt3A1 GLU 63 HA -0.03 0.15 0.73 -0.75 4.29 4.39 2jt3A1 GLU 63 HB2 -0.03 0.02 0.18 -0.04 2.09 2.22 2jt3A1 GLU 63 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 2jt3A1 GLU 63 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2jt3A1 GLU 63 HG3 -0.02 0.11 -0.15 -0.04 2.34 2.24 2jt3A1 VAL 64 H -0.04 0.16 -0.09 -0.55 8.24 7.73 2jt3A1 VAL 64 HA -0.08 0.22 0.88 -0.75 4.13 4.39 2jt3A1 VAL 64 HB -0.08 -0.07 -0.03 -0.04 2.12 1.90 2jt3A1 VAL 64 HG13 -0.08 0.01 -0.23 -0.04 0.97 0.63 2jt3A1 VAL 64 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.82 2jt3A1 ASP 65 H -0.04 0.21 0.10 -0.55 8.40 8.13 2jt3A1 ASP 65 HA -0.05 0.08 0.84 -0.75 4.63 4.75 2jt3A1 ASP 65 HB2 -0.03 0.13 0.38 -0.04 2.71 3.15 2jt3A1 ASP 65 HB3 -0.02 -0.31 0.37 -0.04 2.70 2.70 2jt3A1 GLU 66 H -0.04 0.36 -0.10 -0.55 8.60 8.28 2jt3A1 GLU 66 HA -0.02 0.17 0.29 -0.75 4.29 3.98 2jt3A1 GLU 66 HB2 -0.02 0.07 -0.01 -0.04 2.09 2.09 2jt3A1 GLU 66 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.87 2jt3A1 GLU 66 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 2jt3A1 GLU 66 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 2jt3A1 ASP 67 H -0.03 -0.10 -0.46 -0.55 8.40 7.26 2jt3A1 ASP 67 HA -0.01 0.17 0.52 -0.75 4.63 4.56 2jt3A1 ASP 67 HB2 -0.00 0.07 -0.06 -0.04 2.71 2.67 2jt3A1 ASP 67 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 2jt3A1 GLY 68 H -0.02 -0.04 -0.13 -0.55 8.43 7.70 2jt3A1 GLY 68 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 2jt3A1 GLY 68 HA3 -0.00 0.24 0.76 -0.51 4.01 4.49 2jt3A1 SER 69 H -0.01 -0.09 0.17 -0.55 8.46 7.98 2jt3A1 SER 69 HA 0.01 0.32 0.92 -0.75 4.49 4.99 2jt3A1 SER 69 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 2jt3A1 SER 69 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2jt3A1 GLY 70 H -0.01 -0.01 0.22 -0.55 8.43 8.07 2jt3A1 GLY 70 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 2jt3A1 GLY 70 HA3 -0.01 0.22 0.68 -0.51 4.01 4.39 2jt3A1 THR 71 H -0.01 0.07 -0.00 -0.55 8.28 7.79 2jt3A1 THR 71 HA -0.01 0.15 0.55 -0.75 4.39 4.33 2jt3A1 THR 71 HB 0.02 -0.10 -0.03 -0.04 4.32 4.17 2jt3A1 THR 71 HG23 0.01 0.10 -0.21 -0.04 1.22 1.08 2jt3A1 VAL 72 H 0.00 0.15 0.07 -0.55 8.24 7.91 2jt3A1 VAL 72 HA -0.04 0.05 0.58 -0.75 4.13 3.96 2jt3A1 VAL 72 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 2jt3A1 VAL 72 HG13 -0.00 0.03 -0.34 -0.04 0.97 0.62 2jt3A1 VAL 72 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 2jt3A1 ASP 73 H -0.07 0.15 0.18 -0.55 8.40 8.12 2jt3A1 ASP 73 HA 0.10 0.26 0.39 -0.75 4.63 4.63 2jt3A1 ASP 73 HB2 -0.31 -0.18 0.11 -0.04 2.71 2.28 2jt3A1 ASP 73 HB3 0.03 0.09 0.14 -0.04 2.70 2.92 2jt3A1 PHE 74 H 0.20 0.24 0.13 -0.55 8.34 8.36 2jt3A1 PHE 74 HA -0.60 0.14 0.39 -0.75 4.62 3.79 2jt3A1 PHE 74 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 2jt3A1 PHE 74 HB3 0.19 0.10 0.12 -0.04 3.06 3.42 2jt3A1 PHE 74 HD2 0.07 0.05 -0.06 -0.04 7.28 7.30 2jt3A1 PHE 74 HE2 0.04 0.06 -0.00 -0.04 7.38 7.44 2jt3A1 PHE 74 HZ 0.03 0.06 0.00 -0.04 7.32 7.37 2jt3A1 ASP 75 H -1.23 0.06 -0.15 -0.55 8.40 6.53 2jt3A1 ASP 75 HA -0.10 0.19 0.48 -0.75 4.63 4.45 2jt3A1 ASP 75 HB2 -0.81 0.05 0.08 -0.04 2.71 1.99 2jt3A1 ASP 75 HB3 -0.40 -0.06 0.05 -0.04 2.70 2.25 2jt3A1 GLU 76 H -0.25 0.01 -0.18 -0.55 8.60 7.63 2jt3A1 GLU 76 HA -0.11 0.11 0.37 -0.75 4.29 3.90 2jt3A1 GLU 76 HB2 -0.10 -0.20 0.14 -0.04 2.09 1.88 2jt3A1 GLU 76 HB3 -0.07 0.06 -0.03 -0.04 1.99 1.91 2jt3A1 GLU 76 HG2 -0.09 0.11 -0.01 -0.04 2.34 2.31 2jt3A1 GLU 76 HG3 -0.12 -0.00 0.02 -0.04 2.34 2.19 2jt3A1 PHE 77 H -0.03 0.39 -0.61 -0.55 8.34 7.53 2jt3A1 PHE 77 HA -0.13 0.01 0.31 -0.75 4.62 4.06 2jt3A1 PHE 77 HB2 -0.38 -0.02 0.01 -0.04 3.15 2.72 2jt3A1 PHE 77 HB3 -0.40 0.14 0.11 -0.04 3.06 2.87 2jt3A1 PHE 77 HD2 -0.12 0.12 0.02 -0.04 7.28 7.27 2jt3A1 PHE 77 HE2 0.07 0.02 -0.07 -0.04 7.38 7.35 2jt3A1 PHE 77 HZ 0.20 -0.08 -0.35 -0.04 7.32 7.05 2jt3A1 LEU 78 H -0.20 0.35 -0.33 -0.55 8.37 7.64 2jt3A1 LEU 78 HA -0.87 0.08 0.46 -0.75 4.35 3.27 2jt3A1 LEU 78 HB2 -0.14 0.16 0.16 -0.04 1.64 1.78 2jt3A1 LEU 78 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.39 2jt3A1 LEU 78 HG 0.04 0.07 0.06 -0.04 1.64 1.77 2jt3A1 LEU 78 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 2jt3A1 LEU 78 HD23 -0.33 -0.01 0.01 -0.04 0.89 0.52 2jt3A1 VAL 79 H -0.17 0.25 -0.31 -0.55 8.24 7.46 2jt3A1 VAL 79 HA -0.07 0.06 0.56 -0.75 4.13 3.93 2jt3A1 VAL 79 HB -0.10 0.09 0.05 -0.04 2.12 2.12 2jt3A1 VAL 79 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 2jt3A1 VAL 79 HG23 -0.05 -0.03 -0.10 -0.04 0.95 0.73 2jt3A1 MET 80 H -0.16 0.40 -0.35 -0.55 8.47 7.81 2jt3A1 MET 80 HA -0.06 0.03 0.32 -0.75 4.52 4.04 2jt3A1 MET 80 HB2 -0.09 0.20 0.18 -0.04 2.15 2.40 2jt3A1 MET 80 HB3 -0.04 0.00 -0.05 -0.04 2.03 1.91 2jt3A1 MET 80 HG2 -0.04 -0.04 -0.04 -0.04 2.63 2.48 2jt3A1 MET 80 HG3 0.01 -0.05 -0.00 -0.04 2.56 2.47 2jt3A1 MET 80 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.98 2jt3A1 MET 81 H -0.15 0.23 -0.63 -0.55 8.47 7.38 2jt3A1 MET 81 HA -0.04 0.14 0.59 -0.75 4.52 4.46 2jt3A1 MET 81 HB2 -0.14 0.06 0.09 -0.04 2.15 2.13 2jt3A1 MET 81 HB3 -0.10 0.01 0.10 -0.04 2.03 1.99 2jt3A1 MET 81 HG2 -0.04 0.00 -0.00 -0.04 2.63 2.54 2jt3A1 MET 81 HG3 -0.02 -0.00 -0.02 -0.04 2.56 2.48 2jt3A1 MET 81 HE3 0.06 0.00 -0.00 -0.04 2.10 2.11 2jt3A1 VAL 82 H -0.06 0.22 0.04 -0.55 8.24 7.89 2jt3A1 VAL 82 HA -0.00 0.08 0.40 -0.75 4.13 3.86 2jt3A1 VAL 82 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 2jt3A1 VAL 82 HG13 -0.04 -0.00 0.08 -0.04 0.97 0.96 2jt3A1 VAL 82 HG23 0.08 0.00 0.07 -0.04 0.95 1.07 2jt3A1 ARG 83 H -0.02 0.27 -0.70 -0.55 8.46 7.45 2jt3A1 ARG 83 HA 0.02 0.12 0.65 -0.75 4.34 4.37 2jt3A1 ARG 83 HB2 -0.08 -0.04 -0.03 -0.04 1.90 1.71 2jt3A1 ARG 83 HB3 -0.06 0.03 -0.05 -0.04 1.80 1.68 2jt3A1 ARG 83 HG2 -0.07 0.03 -0.13 -0.04 1.67 1.46 2jt3A1 ARG 83 HG3 -0.09 0.02 0.07 -0.04 1.67 1.63 2jt3A1 ARG 83 HD2 -0.18 -0.06 -0.08 -0.04 3.22 2.86 2jt3A1 ARG 83 HD3 -0.11 -0.04 -0.09 -0.04 3.22 2.93 2jt3A1 SER 84 H -0.02 0.26 -0.31 -0.55 8.46 7.85 2jt3A1 SER 84 HA -0.01 0.13 0.54 -0.75 4.49 4.40 2jt3A1 SER 84 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.09 2jt3A1 SER 84 HB3 -0.01 0.14 0.30 -0.04 3.93 4.31 2jt3A1 MET 85 H 0.01 0.16 -0.68 -0.55 8.47 7.41 2jt3A1 MET 85 HA 0.00 0.11 0.69 -0.75 4.52 4.56 2jt3A1 MET 85 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 2jt3A1 MET 85 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 2jt3A1 MET 85 HG2 0.01 -0.03 0.02 -0.04 2.63 2.60 2jt3A1 MET 85 HG3 0.03 0.09 -0.19 -0.04 2.56 2.46 2jt3A1 MET 85 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2jt3A1 LYS 86 H 0.00 0.26 -0.72 -0.55 8.42 7.40 2jt3A1 LYS 86 HA 0.02 0.10 0.58 -0.75 4.32 4.26 2jt3A1 LYS 86 HB2 0.00 -0.06 0.14 -0.04 1.87 1.91 2jt3A1 LYS 86 HB3 -0.00 0.15 0.10 -0.04 1.79 2.00 2jt3A1 LYS 86 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2jt3A1 LYS 86 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.41 2jt3A1 LYS 86 HD2 -0.01 0.17 0.10 -0.04 1.69 1.91 2jt3A1 LYS 86 HD3 -0.00 -0.13 -0.20 -0.04 1.68 1.30 2jt3A1 LYS 86 HE2 -0.01 -0.13 -0.16 -0.04 2.99 2.65 2jt3A1 LYS 86 HE3 -0.02 0.10 0.05 -0.04 2.99 3.09 2jt3A1 ASP 87 H 0.00 -0.01 -0.56 -0.55 8.40 7.29 2jt3A1 ASP 87 HA -0.00 0.05 0.30 -0.75 4.63 4.22 2jt3A1 ASP 87 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 2jt3A1 ASP 87 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 2jt3A1 ASP 88 H -0.00 0.08 0.13 -0.55 8.40 8.06 2jt3A1 ASP 88 HA 0.00 -0.05 0.33 -0.75 4.63 4.16 2jt3A1 ASP 88 HB2 0.00 0.29 -0.01 -0.04 2.71 2.96 2jt3A1 ASP 88 HB3 0.00 -0.06 0.21 -0.04 2.70 2.81 2jt3A1 SER 89 H -0.00 0.05 -0.22 -0.55 8.46 7.73 2jt3A1 SER 89 HA 0.00 -0.01 0.62 -0.75 4.49 4.35 2jt3A1 SER 89 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 2jt3A1 SER 89 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 2jt3A1 LYS 90 H 0.00 0.11 0.09 -0.55 8.42 8.06 2jt3A1 LYS 90 HA -0.01 0.30 0.94 -0.75 4.32 4.80 2jt3A1 LYS 90 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.87 2jt3A1 LYS 90 HB3 -0.01 -0.12 0.13 -0.04 1.79 1.74 2jt3A1 LYS 90 HG2 -0.01 0.17 0.08 -0.04 1.46 1.65 2jt3A1 LYS 90 HG3 -0.01 -0.08 -0.10 -0.04 1.46 1.23 2jt3A1 LYS 90 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2jt3A1 LYS 90 HD3 -0.03 -0.06 0.07 -0.04 1.68 1.62 2jt3A1 LYS 90 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.95 2jt3A1 LYS 90 HE3 -0.02 0.11 0.06 -0.04 2.99 3.10 2jt3A1 GLY 91 H -0.01 0.11 0.15 -0.55 8.43 8.14 2jt3A1 GLY 91 HA2 -0.00 0.11 0.46 -0.51 4.01 4.07 2jt3A1 GLY 91 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 2jt3A1 LYS 92 H -0.01 0.05 0.09 -0.55 8.42 7.99 2jt3A1 LYS 92 HA 0.01 0.04 0.46 -0.75 4.32 4.09 2jt3A1 LYS 92 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 2jt3A1 LYS 92 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 2jt3A1 LYS 92 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.43 2jt3A1 LYS 92 HG3 -0.04 0.07 0.03 -0.04 1.46 1.47 2jt3A1 LYS 92 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2jt3A1 LYS 92 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 2jt3A1 LYS 92 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2jt3A1 LYS 92 HE3 0.04 -0.08 -0.00 -0.04 2.99 2.90 2jt3A1 SER 93 H 0.04 0.09 0.24 -0.55 8.46 8.28 2jt3A1 SER 93 HA 0.03 0.28 0.86 -0.75 4.49 4.92 2jt3A1 SER 93 HB2 0.03 -0.03 0.10 -0.04 3.95 4.02 2jt3A1 SER 93 HB3 0.03 -0.13 0.10 -0.04 3.93 3.89 2jt3A1 GLU 94 H 0.05 0.30 0.15 -0.55 8.60 8.56 2jt3A1 GLU 94 HA 0.14 0.09 0.35 -0.75 4.29 4.12 2jt3A1 GLU 94 HB2 0.10 0.04 0.08 -0.04 2.09 2.27 2jt3A1 GLU 94 HB3 0.07 0.07 0.14 -0.04 1.99 2.23 2jt3A1 GLU 94 HG2 0.05 -0.10 0.07 -0.04 2.34 2.31 2jt3A1 GLU 94 HG3 0.07 0.04 -0.27 -0.04 2.34 2.14 2jt3A1 GLU 95 H 0.06 0.07 -0.40 -0.55 8.60 7.77 2jt3A1 GLU 95 HA 0.06 0.11 0.41 -0.75 4.29 4.13 2jt3A1 GLU 95 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 2jt3A1 GLU 95 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 2jt3A1 GLU 95 HG2 0.04 -0.04 0.01 -0.04 2.34 2.30 2jt3A1 GLU 95 HG3 0.02 0.06 0.01 -0.04 2.34 2.40 2jt3A1 GLU 96 H 0.06 0.22 -0.17 -0.55 8.60 8.16 2jt3A1 GLU 96 HA 0.01 0.13 0.57 -0.75 4.29 4.25 2jt3A1 GLU 96 HB2 0.06 -0.02 0.16 -0.04 2.09 2.25 2jt3A1 GLU 96 HB3 0.04 0.06 0.06 -0.04 1.99 2.10 2jt3A1 GLU 96 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 2jt3A1 GLU 96 HG3 0.04 -0.14 0.21 -0.04 2.34 2.40 2jt3A1 LEU 97 H 0.13 0.54 0.08 -0.55 8.37 8.58 2jt3A1 LEU 97 HA 0.41 0.03 0.32 -0.75 4.35 4.35 2jt3A1 LEU 97 HB2 0.28 0.02 0.04 -0.04 1.64 1.94 2jt3A1 LEU 97 HB3 0.66 0.02 -0.07 -0.04 1.64 2.21 2jt3A1 LEU 97 HG 0.26 -0.01 0.00 -0.04 1.64 1.86 2jt3A1 LEU 97 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.74 2jt3A1 LEU 97 HD23 0.06 0.03 -0.07 -0.04 0.89 0.87 2jt3A1 SER 98 H 0.12 0.27 -0.77 -0.55 8.46 7.53 2jt3A1 SER 98 HA 0.07 0.02 0.43 -0.75 4.49 4.26 2jt3A1 SER 98 HB2 0.23 0.09 0.11 -0.04 3.95 4.34 2jt3A1 SER 98 HB3 0.01 0.16 0.10 -0.04 3.93 4.16 2jt3A1 ASP 99 H -0.14 0.39 -0.04 -0.55 8.40 8.06 2jt3A1 ASP 99 HA -0.41 0.06 0.57 -0.75 4.63 4.09 2jt3A1 ASP 99 HB2 -0.09 0.10 0.19 -0.04 2.71 2.87 2jt3A1 ASP 99 HB3 -0.11 -0.03 0.08 -0.04 2.70 2.60 2jt3A1 LEU 100 H -0.23 0.40 -0.45 -0.55 8.37 7.55 2jt3A1 LEU 100 HA -0.09 0.07 0.39 -0.75 4.35 3.96 2jt3A1 LEU 100 HB2 0.09 0.15 0.15 -0.04 1.64 1.99 2jt3A1 LEU 100 HB3 0.11 0.01 -0.07 -0.04 1.64 1.64 2jt3A1 LEU 100 HG 0.06 0.06 -0.45 -0.04 1.64 1.27 2jt3A1 LEU 100 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 2jt3A1 LEU 100 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 2jt3A1 PHE 101 H -0.90 0.45 -0.07 -0.55 8.34 7.27 2jt3A1 PHE 101 HA -0.89 0.09 0.33 -0.75 4.62 3.40 2jt3A1 PHE 101 HB2 -0.85 -0.02 -0.05 -0.04 3.15 2.19 2jt3A1 PHE 101 HB3 -2.56 0.04 0.06 -0.04 3.06 0.56 2jt3A1 PHE 101 HD2 -0.74 0.02 -0.22 -0.04 7.28 6.31 2jt3A1 PHE 101 HE2 -0.81 -0.09 0.02 -0.04 7.38 6.46 2jt3A1 PHE 101 HZ -0.93 -0.06 0.04 -0.04 7.32 6.33 2jt3A1 ARG 102 H -1.22 0.19 -0.53 -0.55 8.46 6.35 2jt3A1 ARG 102 HA -0.30 -0.01 0.43 -0.75 4.34 3.71 2jt3A1 ARG 102 HB2 -0.76 0.08 0.18 -0.04 1.90 1.35 2jt3A1 ARG 102 HB3 -0.33 0.02 -0.06 -0.04 1.80 1.39 2jt3A1 ARG 102 HG2 -0.30 -0.09 -0.03 -0.04 1.67 1.21 2jt3A1 ARG 102 HG3 -0.96 0.12 0.02 -0.04 1.67 0.80 2jt3A1 ARG 102 HD2 -0.23 0.01 -0.03 -0.04 3.22 2.92 2jt3A1 ARG 102 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.98 2jt3A1 MET 103 H -0.22 0.54 -0.20 -0.55 8.47 8.04 2jt3A1 MET 103 HA -0.09 0.07 0.56 -0.75 4.52 4.32 2jt3A1 MET 103 HB2 0.11 0.17 0.19 -0.04 2.15 2.58 2jt3A1 MET 103 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.96 2jt3A1 MET 103 HG2 -0.07 -0.05 0.03 -0.04 2.63 2.50 2jt3A1 MET 103 HG3 -0.09 0.09 0.11 -0.04 2.56 2.62 2jt3A1 MET 103 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 2jt3A1 PHE 104 H 0.14 0.35 -0.37 -0.55 8.34 7.91 2jt3A1 PHE 104 HA -0.04 0.14 0.64 -0.75 4.62 4.60 2jt3A1 PHE 104 HB2 -0.10 0.15 0.11 -0.04 3.15 3.27 2jt3A1 PHE 104 HB3 0.03 -0.09 0.19 -0.04 3.06 3.15 2jt3A1 PHE 104 HD2 0.02 0.03 -0.01 -0.04 7.28 7.27 2jt3A1 PHE 104 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.31 2jt3A1 PHE 104 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.28 2jt3A1 ASP 105 H -0.03 0.33 -0.91 -0.55 8.40 7.25 2jt3A1 ASP 105 HA 0.02 0.08 0.99 -0.75 4.63 4.97 2jt3A1 ASP 105 HB2 -0.04 0.41 0.09 -0.04 2.71 3.13 2jt3A1 ASP 105 HB3 -0.05 0.08 0.23 -0.04 2.70 2.92 2jt3A1 LYS 106 H 0.01 0.19 0.12 -0.55 8.42 8.19 2jt3A1 LYS 106 HA -0.03 0.19 0.44 -0.75 4.32 4.17 2jt3A1 LYS 106 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 2jt3A1 LYS 106 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 2jt3A1 LYS 106 HG2 0.02 -0.15 0.13 -0.04 1.46 1.43 2jt3A1 LYS 106 HG3 0.01 0.04 -0.12 -0.04 1.46 1.36 2jt3A1 LYS 106 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2jt3A1 LYS 106 HD3 0.02 0.05 0.01 -0.04 1.68 1.73 2jt3A1 LYS 106 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.94 2jt3A1 LYS 106 HE3 0.04 -0.02 0.07 -0.04 2.99 3.04 2jt3A1 ASN 107 H -0.00 -0.09 -0.21 -0.55 8.53 7.68 2jt3A1 ASN 107 HA -0.00 0.28 0.84 -0.75 4.76 5.12 2jt3A1 ASN 107 HB2 0.02 -0.07 -0.10 -0.04 2.88 2.68 2jt3A1 ASN 107 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 2jt3A1 ASN 107 HD21 0.04 -0.02 0.04 -0.04 7.03 7.04 2jt3A1 ASN 107 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 2jt3A1 ALA 108 H -0.03 -0.11 -0.31 -0.55 8.40 7.40 2jt3A1 ALA 108 HA -0.06 0.02 0.36 -0.75 4.34 3.91 2jt3A1 ALA 108 HB3 -0.05 0.07 -0.05 -0.04 1.41 1.35 2jt3A1 ASP 109 H -0.12 -0.11 0.07 -0.55 8.40 7.70 2jt3A1 ASP 109 HA -0.14 0.30 0.87 -0.75 4.63 4.91 2jt3A1 ASP 109 HB2 -0.51 -0.03 -0.06 -0.04 2.71 2.06 2jt3A1 ASP 109 HB3 -0.05 0.16 -0.09 -0.04 2.70 2.68 2jt3A1 GLY 110 H -0.27 -0.01 0.16 -0.55 8.43 7.76 2jt3A1 GLY 110 HA2 -0.11 0.09 0.24 -0.51 4.01 3.72 2jt3A1 GLY 110 HA3 -0.40 0.22 0.86 -0.51 4.01 4.17 2jt3A1 TYR 111 H -0.58 0.00 0.05 -0.55 8.29 7.22 2jt3A1 TYR 111 HA -0.05 0.34 0.56 -0.75 4.56 4.65 2jt3A1 TYR 111 HB2 -0.00 0.00 -0.14 -0.04 3.06 2.88 2jt3A1 TYR 111 HB3 -0.01 -0.09 -0.24 -0.04 2.98 2.60 2jt3A1 TYR 111 HD2 -0.01 -0.03 -0.19 -0.04 7.15 6.88 2jt3A1 TYR 111 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.76 2jt3A1 ILE 112 H 0.14 0.35 0.20 -0.55 8.25 8.38 2jt3A1 ILE 112 HA 0.11 0.13 1.03 -0.75 4.18 4.69 2jt3A1 ILE 112 HB 0.32 0.00 0.22 -0.04 1.89 2.40 2jt3A1 ILE 112 HG12 0.01 0.13 -0.18 -0.04 1.49 1.41 2jt3A1 ILE 112 HG13 -0.13 0.00 -0.04 -0.04 1.21 1.00 2jt3A1 ILE 112 HG23 0.28 0.06 -0.07 -0.04 0.93 1.15 2jt3A1 ILE 112 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 2jt3A1 ASP 113 H 0.08 0.16 0.11 -0.55 8.40 8.20 2jt3A1 ASP 113 HA 0.02 0.18 0.52 -0.75 4.63 4.60 2jt3A1 ASP 113 HB2 0.04 -0.15 0.14 -0.04 2.71 2.70 2jt3A1 ASP 113 HB3 0.02 0.02 0.28 -0.04 2.70 2.98 2jt3A1 LEU 114 H -0.00 0.22 0.19 -0.55 8.37 8.23 2jt3A1 LEU 114 HA -0.06 0.22 0.55 -0.75 4.35 4.30 2jt3A1 LEU 114 HB2 -0.02 0.04 0.06 -0.04 1.64 1.67 2jt3A1 LEU 114 HB3 -0.03 0.08 0.10 -0.04 1.64 1.75 2jt3A1 LEU 114 HG 0.00 -0.21 0.13 -0.04 1.64 1.53 2jt3A1 LEU 114 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 2jt3A1 LEU 114 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.88 2jt3A1 ASP 115 H 0.02 0.10 0.03 -0.55 8.40 8.00 2jt3A1 ASP 115 HA 0.04 0.11 0.44 -0.75 4.63 4.47 2jt3A1 ASP 115 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 2jt3A1 ASP 115 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 2jt3A1 GLU 116 H 0.07 0.01 -0.34 -0.55 8.60 7.79 2jt3A1 GLU 116 HA 0.11 0.09 0.34 -0.75 4.29 4.08 2jt3A1 GLU 116 HB2 0.12 0.03 -0.03 -0.04 2.09 2.17 2jt3A1 GLU 116 HB3 0.18 0.20 0.05 -0.04 1.99 2.38 2jt3A1 GLU 116 HG2 0.08 0.08 0.12 -0.04 2.34 2.58 2jt3A1 GLU 116 HG3 0.07 -0.12 0.08 -0.04 2.34 2.32 2jt3A1 LEU 117 H 0.10 0.15 -0.79 -0.55 8.37 7.28 2jt3A1 LEU 117 HA 0.24 0.14 0.55 -0.75 4.35 4.53 2jt3A1 LEU 117 HB2 0.10 0.03 0.02 -0.04 1.64 1.75 2jt3A1 LEU 117 HB3 0.26 0.00 0.05 -0.04 1.64 1.91 2jt3A1 LEU 117 HG 0.01 -0.02 0.18 -0.04 1.64 1.76 2jt3A1 LEU 117 HD13 -0.41 -0.03 -0.00 -0.04 0.93 0.44 2jt3A1 LEU 117 HD23 0.17 0.00 -0.15 -0.04 0.89 0.87 2jt3A1 LYS 118 H 0.09 0.32 -0.06 -0.55 8.42 8.21 2jt3A1 LYS 118 HA 0.08 -0.00 0.38 -0.75 4.32 4.02 2jt3A1 LYS 118 HB2 0.06 0.15 0.26 -0.04 1.87 2.29 2jt3A1 LYS 118 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 2jt3A1 LYS 118 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 2jt3A1 LYS 118 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 2jt3A1 LYS 118 HD2 0.04 0.14 0.00 -0.04 1.69 1.83 2jt3A1 LYS 118 HD3 0.03 -0.08 -0.06 -0.04 1.68 1.53 2jt3A1 LYS 118 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.89 2jt3A1 LYS 118 HE3 0.07 -0.06 -0.12 -0.04 2.99 2.83 2jt3A1 ILE 119 H 0.10 0.37 -0.26 -0.55 8.25 7.91 2jt3A1 ILE 119 HA 0.07 0.03 0.31 -0.75 4.18 3.83 2jt3A1 ILE 119 HB 0.15 0.17 -0.01 -0.04 1.89 2.16 2jt3A1 ILE 119 HG12 0.04 0.01 -0.00 -0.04 1.49 1.49 2jt3A1 ILE 119 HG13 0.06 -0.06 0.01 -0.04 1.21 1.17 2jt3A1 ILE 119 HG23 0.05 0.00 -0.04 -0.04 0.93 0.90 2jt3A1 ILE 119 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 2jt3A1 MET 120 H 0.17 0.30 -0.71 -0.55 8.47 7.68 2jt3A1 MET 120 HA 0.23 0.08 0.49 -0.75 4.52 4.56 2jt3A1 MET 120 HB2 0.22 0.02 0.12 -0.04 2.15 2.47 2jt3A1 MET 120 HB3 0.14 0.11 0.17 -0.04 2.03 2.41 2jt3A1 MET 120 HG2 0.07 -0.02 -0.16 -0.04 2.63 2.48 2jt3A1 MET 120 HG3 0.12 -0.01 0.02 -0.04 2.56 2.64 2jt3A1 MET 120 HE3 -0.05 -0.00 -0.06 -0.04 2.10 1.94 2jt3A1 LEU 121 H 0.10 0.36 0.04 -0.55 8.37 8.32 2jt3A1 LEU 121 HA 0.05 0.08 0.45 -0.75 4.35 4.17 2jt3A1 LEU 121 HB2 0.04 -0.06 0.03 -0.04 1.64 1.60 2jt3A1 LEU 121 HB3 0.06 0.02 0.08 -0.04 1.64 1.76 2jt3A1 LEU 121 HG 0.06 0.27 -0.00 -0.04 1.64 1.92 2jt3A1 LEU 121 HD13 0.03 -0.02 -0.40 -0.04 0.93 0.51 2jt3A1 LEU 121 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 2jt3A1 GLN 122 H 0.07 0.55 -0.31 -0.55 8.47 8.23 2jt3A1 GLN 122 HA 0.04 0.13 0.37 -0.75 4.36 4.14 2jt3A1 GLN 122 HB2 0.05 0.05 0.05 -0.04 2.15 2.26 2jt3A1 GLN 122 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 2jt3A1 GLN 122 HG2 0.04 -0.01 -0.07 -0.04 2.40 2.32 2jt3A1 GLN 122 HG3 0.04 -0.10 -0.18 -0.04 2.39 2.11 2jt3A1 GLN 122 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 2jt3A1 GLN 122 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2jt3A1 ALA 123 H 0.07 0.34 -0.40 -0.55 8.40 7.86 2jt3A1 ALA 123 HA 0.04 0.02 0.35 -0.75 4.34 4.00 2jt3A1 ALA 123 HB3 0.07 0.06 0.10 -0.04 1.41 1.59 2jt3A1 THR 124 H 0.04 0.21 -0.56 -0.55 8.28 7.42 2jt3A1 THR 124 HA 0.02 0.10 0.60 -0.75 4.39 4.36 2jt3A1 THR 124 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 2jt3A1 THR 124 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 2jt3A1 GLY 125 H 0.03 0.25 -0.20 -0.55 8.43 7.97 2jt3A1 GLY 125 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 2jt3A1 GLY 125 HA3 0.01 0.13 0.85 -0.51 4.01 4.49 2jt3A1 GLU 126 H 0.02 0.05 -0.17 -0.55 8.60 7.95 2jt3A1 GLU 126 HA 0.01 0.06 0.33 -0.75 4.29 3.93 2jt3A1 GLU 126 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2jt3A1 GLU 126 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 2jt3A1 GLU 126 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2jt3A1 GLU 126 HG3 0.01 -0.11 0.08 -0.04 2.34 2.28 2jt3A1 THR 127 H 0.02 0.14 0.09 -0.55 8.28 7.98 2jt3A1 THR 127 HA 0.02 -0.02 0.41 -0.75 4.39 4.05 2jt3A1 THR 127 HB 0.02 0.32 0.01 -0.04 4.32 4.62 2jt3A1 THR 127 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2jt3A1 ILE 128 H 0.02 0.15 0.12 -0.55 8.25 7.99 2jt3A1 ILE 128 HA 0.01 0.25 0.95 -0.75 4.18 4.64 2jt3A1 ILE 128 HB 0.02 -0.10 0.17 -0.04 1.89 1.94 2jt3A1 ILE 128 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 2jt3A1 ILE 128 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.13 2jt3A1 ILE 128 HG23 0.02 0.05 -0.03 -0.04 0.93 0.92 2jt3A1 ILE 128 HD13 0.03 0.00 -0.09 -0.04 0.88 0.78 2jt3A1 THR 129 H 0.01 0.13 0.20 -0.55 8.28 8.07 2jt3A1 THR 129 HA 0.01 0.26 0.71 -0.75 4.39 4.62 2jt3A1 THR 129 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 2jt3A1 THR 129 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 2jt3A1 GLU 130 H 0.01 0.28 0.20 -0.55 8.60 8.53 2jt3A1 GLU 130 HA 0.01 0.08 0.39 -0.75 4.29 4.02 2jt3A1 GLU 130 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 2jt3A1 GLU 130 HB3 0.01 0.05 0.08 -0.04 1.99 2.08 2jt3A1 GLU 130 HG2 0.01 0.01 0.08 -0.04 2.34 2.39 2jt3A1 GLU 130 HG3 0.01 0.01 0.12 -0.04 2.34 2.43 2jt3A1 ASP 131 H 0.01 0.02 -0.52 -0.55 8.40 7.35 2jt3A1 ASP 131 HA 0.00 0.15 0.49 -0.75 4.63 4.52 2jt3A1 ASP 131 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 2jt3A1 ASP 131 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2jt3A1 ASP 132 H 0.01 0.33 -0.20 -0.55 8.40 7.99 2jt3A1 ASP 132 HA 0.01 0.15 0.52 -0.75 4.63 4.56 2jt3A1 ASP 132 HB2 0.01 0.04 0.21 -0.04 2.71 2.94 2jt3A1 ASP 132 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68 2jt3A1 ILE 133 H 0.01 0.32 -0.06 -0.55 8.25 7.98 2jt3A1 ILE 133 HA 0.02 0.08 0.40 -0.75 4.18 3.93 2jt3A1 ILE 133 HB 0.01 0.04 0.08 -0.04 1.89 1.97 2jt3A1 ILE 133 HG12 0.03 0.02 -0.04 -0.04 1.49 1.46 2jt3A1 ILE 133 HG13 0.03 -0.00 -0.03 -0.04 1.21 1.16 2jt3A1 ILE 133 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.81 2jt3A1 ILE 133 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2jt3A1 GLU 134 H 0.01 0.39 -0.21 -0.55 8.60 8.24 2jt3A1 GLU 134 HA -0.00 0.01 0.35 -0.75 4.29 3.90 2jt3A1 GLU 134 HB2 0.00 0.07 0.18 -0.04 2.09 2.30 2jt3A1 GLU 134 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.94 2jt3A1 GLU 134 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 2jt3A1 GLU 134 HG3 0.00 0.13 0.10 -0.04 2.34 2.53 2jt3A1 GLU 135 H 0.00 0.32 -0.31 -0.55 8.60 8.07 2jt3A1 GLU 135 HA 0.00 0.08 0.47 -0.75 4.29 4.08 2jt3A1 GLU 135 HB2 0.01 0.13 0.17 -0.04 2.09 2.36 2jt3A1 GLU 135 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2jt3A1 GLU 135 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 2jt3A1 GLU 135 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2jt3A1 LEU 136 H 0.01 0.42 -0.27 -0.55 8.37 7.99 2jt3A1 LEU 136 HA 0.04 0.05 0.44 -0.75 4.35 4.12 2jt3A1 LEU 136 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 2jt3A1 LEU 136 HB3 0.03 -0.04 0.23 -0.04 1.64 1.82 2jt3A1 LEU 136 HG 0.13 0.02 0.03 -0.04 1.64 1.77 2jt3A1 LEU 136 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.92 2jt3A1 LEU 136 HD23 0.12 -0.02 -0.18 -0.04 0.89 0.77 2jt3A1 MET 137 H -0.02 0.79 0.02 -0.55 8.47 8.71 2jt3A1 MET 137 HA -0.14 -0.03 0.34 -0.75 4.52 3.94 2jt3A1 MET 137 HB2 -0.04 0.10 0.12 -0.04 2.15 2.28 2jt3A1 MET 137 HB3 -0.04 0.11 -0.03 -0.04 2.03 2.04 2jt3A1 MET 137 HG2 -0.13 -0.01 -0.04 -0.04 2.63 2.41 2jt3A1 MET 137 HG3 -0.05 -0.08 -0.04 -0.04 2.56 2.35 2jt3A1 MET 137 HE3 -0.06 0.05 -0.37 -0.04 2.10 1.68 2jt3A1 LYS 138 H -0.01 0.29 -0.56 -0.55 8.42 7.58 2jt3A1 LYS 138 HA -0.01 -0.02 0.31 -0.75 4.32 3.84 2jt3A1 LYS 138 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 2jt3A1 LYS 138 HB3 -0.00 0.05 0.14 -0.04 1.79 1.94 2jt3A1 LYS 138 HG2 0.01 0.13 -0.09 -0.04 1.46 1.47 2jt3A1 LYS 138 HG3 0.00 -0.06 -0.27 -0.04 1.46 1.09 2jt3A1 LYS 138 HD2 0.00 -0.08 0.10 -0.04 1.69 1.66 2jt3A1 LYS 138 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 2jt3A1 LYS 138 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2jt3A1 LYS 138 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 2jt3A1 ASP 139 H 0.01 0.50 -0.48 -0.55 8.40 7.88 2jt3A1 ASP 139 HA 0.02 0.09 0.56 -0.75 4.63 4.55 2jt3A1 ASP 139 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 2jt3A1 ASP 139 HB3 0.08 0.02 0.13 -0.04 2.70 2.88 2jt3A1 GLY 140 H 0.01 0.34 0.06 -0.55 8.43 8.29 2jt3A1 GLY 140 HA2 0.17 0.01 0.36 -0.51 4.01 4.04 2jt3A1 GLY 140 HA3 -0.25 -0.04 0.31 -0.51 4.01 3.51 2jt3A1 ASP 141 H -0.04 0.62 -0.47 -0.55 8.40 7.96 2jt3A1 ASP 141 HA 0.00 0.05 0.97 -0.75 4.63 4.89 2jt3A1 ASP 141 HB2 -0.05 0.05 -0.08 -0.04 2.71 2.60 2jt3A1 ASP 141 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 2jt3A1 LYS 142 H 0.02 0.19 0.09 -0.55 8.42 8.17 2jt3A1 LYS 142 HA 0.01 0.24 0.40 -0.75 4.32 4.21 2jt3A1 LYS 142 HB2 0.01 -0.11 0.05 -0.04 1.87 1.78 2jt3A1 LYS 142 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2jt3A1 LYS 142 HG2 0.02 -0.01 0.09 -0.04 1.46 1.53 2jt3A1 LYS 142 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2jt3A1 LYS 142 HD2 0.02 0.17 -0.03 -0.04 1.69 1.81 2jt3A1 LYS 142 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 2jt3A1 LYS 142 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2jt3A1 LYS 142 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 2jt3A1 ASN 143 H 0.00 -0.10 -0.39 -0.55 8.53 7.50 2jt3A1 ASN 143 HA -0.00 0.27 0.77 -0.75 4.76 5.05 2jt3A1 ASN 143 HB2 -0.01 -0.13 -0.04 -0.04 2.88 2.66 2jt3A1 ASN 143 HB3 -0.01 0.07 0.07 -0.04 2.79 2.88 2jt3A1 ASN 143 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 2jt3A1 ASN 143 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2jt3A1 ASN 144 H -0.01 0.22 -0.38 -0.55 8.53 7.80 2jt3A1 ASN 144 HA -0.02 -0.04 0.26 -0.75 4.76 4.21 2jt3A1 ASN 144 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.88 2jt3A1 ASN 144 HB3 -0.01 0.17 0.02 -0.04 2.79 2.93 2jt3A1 ASN 144 HD21 -0.01 -0.08 0.12 -0.04 7.03 7.01 2jt3A1 ASN 144 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 2jt3A1 ASP 145 H -0.02 -0.07 -0.25 -0.55 8.40 7.51 2jt3A1 ASP 145 HA -0.03 0.25 0.59 -0.75 4.63 4.69 2jt3A1 ASP 145 HB2 -0.05 -0.17 0.04 -0.04 2.71 2.49 2jt3A1 ASP 145 HB3 -0.05 0.05 0.02 -0.04 2.70 2.67 2jt3A1 GLY 146 H -0.03 -0.01 0.02 -0.55 8.43 7.87 2jt3A1 GLY 146 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 2jt3A1 GLY 146 HA3 -0.04 0.17 0.52 -0.51 4.01 4.15 2jt3A1 ARG 147 H -0.04 0.06 0.10 -0.55 8.46 8.03 2jt3A1 ARG 147 HA 0.01 0.19 0.57 -0.75 4.34 4.35 2jt3A1 ARG 147 HB2 0.13 -0.15 -0.21 -0.04 1.90 1.63 2jt3A1 ARG 147 HB3 0.05 0.08 -0.21 -0.04 1.80 1.67 2jt3A1 ARG 147 HG2 -0.19 0.07 -0.19 -0.04 1.67 1.32 2jt3A1 ARG 147 HG3 -0.10 -0.00 -0.29 -0.04 1.67 1.24 2jt3A1 ARG 147 HD2 -0.05 -0.07 -0.17 -0.04 3.22 2.88 2jt3A1 ARG 147 HD3 -0.15 -0.01 -0.24 -0.04 3.22 2.77 2jt3A1 ILE 148 H 0.09 0.07 -0.13 -0.55 8.25 7.73 2jt3A1 ILE 148 HA 0.06 0.12 0.98 -0.75 4.18 4.58 2jt3A1 ILE 148 HB 0.19 0.04 0.33 -0.04 1.89 2.40 2jt3A1 ILE 148 HG12 -0.07 0.03 -0.19 -0.04 1.49 1.22 2jt3A1 ILE 148 HG13 -0.28 0.02 -0.08 -0.04 1.21 0.83 2jt3A1 ILE 148 HG23 0.29 0.01 -0.17 -0.04 0.93 1.02 2jt3A1 ILE 148 HD13 -0.07 0.05 -0.41 -0.04 0.88 0.40 2jt3A1 ASP 149 H 0.09 0.12 0.06 -0.55 8.40 8.12 2jt3A1 ASP 149 HA 0.08 0.39 0.53 -0.75 4.63 4.89 2jt3A1 ASP 149 HB2 0.17 0.06 0.13 -0.04 2.71 3.03 2jt3A1 ASP 149 HB3 0.15 0.03 0.06 -0.04 2.70 2.90 2jt3A1 TYR 150 H -0.00 0.16 0.17 -0.55 8.29 8.07 2jt3A1 TYR 150 HA -0.54 0.17 0.44 -0.75 4.56 3.89 2jt3A1 TYR 150 HB2 -0.21 0.06 0.21 -0.04 3.06 3.08 2jt3A1 TYR 150 HB3 -0.06 -0.08 0.16 -0.04 2.98 2.96 2jt3A1 TYR 150 HD2 0.02 -0.03 0.01 -0.04 7.15 7.10 2jt3A1 TYR 150 HE2 0.20 0.01 -0.02 -0.04 6.85 7.00 2jt3A1 ASP 151 H 0.12 0.11 0.03 -0.55 8.40 8.10 2jt3A1 ASP 151 HA 0.06 0.12 0.37 -0.75 4.63 4.43 2jt3A1 ASP 151 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 2jt3A1 ASP 151 HB3 0.05 -0.09 0.08 -0.04 2.70 2.70 2jt3A1 GLU 152 H 0.10 -0.04 -0.33 -0.55 8.60 7.78 2jt3A1 GLU 152 HA 0.08 0.08 0.45 -0.75 4.29 4.14 2jt3A1 GLU 152 HB2 0.10 -0.16 0.12 -0.04 2.09 2.10 2jt3A1 GLU 152 HB3 0.08 0.23 0.12 -0.04 1.99 2.38 2jt3A1 GLU 152 HG2 0.03 -0.07 0.27 -0.04 2.34 2.53 2jt3A1 GLU 152 HG3 0.04 0.01 0.11 -0.04 2.34 2.46 2jt3A1 TRP 153 H 0.28 0.55 -0.32 -0.55 7.97 7.93 2jt3A1 TRP 153 HA 0.16 -0.01 0.39 -0.75 4.62 4.40 2jt3A1 TRP 153 HB2 -0.06 0.10 0.09 -0.04 3.23 3.32 2jt3A1 TRP 153 HB3 0.02 0.15 0.21 -0.04 3.23 3.56 2jt3A1 TRP 153 HD1 0.21 -0.02 -0.21 -0.04 7.22 7.16 2jt3A1 TRP 153 HE1 0.10 -0.13 0.06 -0.04 10.20 10.18 2jt3A1 TRP 153 HE3 0.13 0.02 0.02 -0.04 7.59 7.72 2jt3A1 TRP 153 HZ2 -0.09 -0.03 -0.08 -0.04 7.44 7.20 2jt3A1 TRP 153 HZ3 0.16 -0.01 -0.06 -0.04 7.13 7.18 2jt3A1 TRP 153 HH2 -0.07 0.03 -0.11 -0.04 7.19 7.00 2jt3A1 LEU 154 H 0.31 0.47 -0.14 -0.55 8.37 8.46 2jt3A1 LEU 154 HA 0.11 -0.01 0.32 -0.75 4.35 4.02 2jt3A1 LEU 154 HB2 0.13 0.18 0.16 -0.04 1.64 2.06 2jt3A1 LEU 154 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.64 2jt3A1 LEU 154 HG 0.10 -0.04 -0.00 -0.04 1.64 1.66 2jt3A1 LEU 154 HD13 0.20 -0.01 -0.00 -0.04 0.93 1.08 2jt3A1 LEU 154 HD23 0.48 -0.03 -0.07 -0.04 0.89 1.23 2jt3A1 GLU 155 H 0.07 0.29 -0.42 -0.55 8.60 7.99 2jt3A1 GLU 155 HA -0.01 0.07 0.53 -0.75 4.29 4.13 2jt3A1 GLU 155 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 2jt3A1 GLU 155 HB3 0.05 0.14 0.10 -0.04 1.99 2.24 2jt3A1 GLU 155 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2jt3A1 GLU 155 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 2jt3A1 PHE 156 H 0.08 0.71 0.15 -0.55 8.34 8.73 2jt3A1 PHE 156 HA -0.12 -0.01 0.36 -0.75 4.62 4.09 2jt3A1 PHE 156 HB2 -0.11 0.05 0.19 -0.04 3.15 3.23 2jt3A1 PHE 156 HB3 -0.42 0.10 0.17 -0.04 3.06 2.87 2jt3A1 PHE 156 HD2 -0.41 0.02 0.04 -0.04 7.28 6.88 2jt3A1 PHE 156 HE2 -0.12 -0.02 -0.03 -0.04 7.38 7.17 2jt3A1 PHE 156 HZ -0.06 -0.05 -0.04 -0.04 7.32 7.13 2jt3A1 MET 157 H -0.31 0.40 -0.63 -0.55 8.47 7.38 2jt3A1 MET 157 HA -0.55 0.08 0.64 -0.75 4.52 3.93 2jt3A1 MET 157 HB2 -0.70 0.02 0.02 -0.04 2.15 1.44 2jt3A1 MET 157 HB3 -0.27 0.04 0.09 -0.04 2.03 1.85 2jt3A1 MET 157 HG2 -0.21 -0.10 0.01 -0.04 2.63 2.29 2jt3A1 MET 157 HG3 -0.26 0.00 0.05 -0.04 2.56 2.31 2jt3A1 MET 157 HE3 -0.25 0.00 -0.00 -0.04 2.10 1.81 2jt3A1 LYS 158 H -0.18 0.37 -0.62 -0.55 8.42 7.43 2jt3A1 LYS 158 HA -0.08 0.10 0.68 -0.75 4.32 4.26 2jt3A1 LYS 158 HB2 -0.04 -0.11 0.08 -0.04 1.87 1.76 2jt3A1 LYS 158 HB3 -0.05 0.09 0.17 -0.04 1.79 1.95 2jt3A1 LYS 158 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2jt3A1 LYS 158 HG3 -0.08 -0.04 0.07 -0.04 1.46 1.36 2jt3A1 LYS 158 HD2 -0.05 0.04 -0.09 -0.04 1.69 1.56 2jt3A1 LYS 158 HD3 -0.05 -0.04 -0.43 -0.04 1.68 1.12 2jt3A1 LYS 158 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2jt3A1 LYS 158 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2jt3A1 GLY 159 H -0.16 0.17 -0.14 -0.55 8.43 7.76 2jt3A1 GLY 159 HA2 -0.10 0.00 0.34 -0.51 4.01 3.75 2jt3A1 GLY 159 HA3 -0.07 0.06 0.35 -0.51 4.01 3.83 2jt3A1 VAL 160 H -0.12 0.20 -0.06 -0.55 8.24 7.71 2jt3A1 VAL 160 HA -0.08 -0.01 0.44 -0.75 4.13 3.73 2jt3A1 VAL 160 HB -0.13 0.24 0.12 -0.04 2.12 2.31 2jt3A1 VAL 160 HG13 -0.39 0.05 -0.02 -0.04 0.97 0.56 2jt3A1 VAL 160 HG23 -0.08 -0.03 -0.09 -0.04 0.95 0.71 2jt3A1 GLU 161 H -0.05 0.15 0.03 -0.55 8.60 8.18 2jt3A1 GLU 161 HA -0.06 0.10 0.28 -0.75 4.29 3.86 2jt3A1 GLU 161 HB2 -0.03 0.15 0.16 -0.04 2.09 2.34 2jt3A1 GLU 161 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 2jt3A1 GLU 161 HG2 -0.03 -0.05 0.09 -0.04 2.34 2.31 2jt3A1 GLU 161 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.33