============================================================================= 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 22.403 -7.898 -48.898 -99.200 -91.000 PHE 20 1.000 13.969 -21.901 -44.258 -99.200 -91.000 PHE 24 1.000 5.088 -14.473 -45.149 -99.200 -91.000 PHE 27 1.000 3.834 -12.606 -35.936 -99.200 -91.000 PHE 74 1.000 7.110 -15.861 -52.074 -99.200 -91.000 PHE 77 1.000 9.556 -16.297 -47.065 -99.200 -91.000 PHE 101 1.000 7.656 -43.295 -31.489 -99.200 -91.000 PHE 104 1.000 17.553 -43.082 -30.372 -99.200 -91.000 TYR 111 0.840 3.862 -51.674 -28.544 -99.200 -91.000 TYR 150 0.840 3.777 -40.803 -31.172 -99.200 -91.000 TRP 153 1.040 9.391 -41.069 -26.843 -99.200 -91.000 TRP6 153 1.020 11.293 -42.395 -26.405 -99.200 -91.000 PHE 156 1.000 11.753 -41.595 -20.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt3A4 MET 1 HA -0.00 -0.03 0.21 -0.75 4.52 3.95 2jt3A4 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2jt3A4 MET 1 HB3 -0.00 -0.05 -0.03 -0.04 2.03 1.91 2jt3A4 MET 1 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 2jt3A4 MET 1 HG3 0.00 0.00 -0.02 -0.04 2.56 2.51 2jt3A4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jt3A4 ASP 2 H -0.01 0.12 0.05 -0.55 8.40 8.02 2jt3A4 ASP 2 HA 0.01 0.10 0.53 -0.75 4.63 4.51 2jt3A4 ASP 2 HB2 -0.00 -0.16 0.13 -0.04 2.71 2.64 2jt3A4 ASP 2 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2jt3A4 ASP 3 H 0.01 0.06 0.16 -0.55 8.40 8.08 2jt3A4 ASP 3 HA -0.07 0.34 0.92 -0.75 4.63 5.06 2jt3A4 ASP 3 HB2 0.21 -0.21 0.11 -0.04 2.71 2.78 2jt3A4 ASP 3 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 2jt3A4 ILE 4 H -0.42 0.26 0.16 -0.55 8.25 7.70 2jt3A4 ILE 4 HA -0.17 0.13 0.39 -0.75 4.18 3.78 2jt3A4 ILE 4 HB -0.21 0.06 0.08 -0.04 1.89 1.77 2jt3A4 ILE 4 HG12 -1.10 -0.09 0.11 -0.04 1.49 0.37 2jt3A4 ILE 4 HG13 -0.66 0.04 -0.24 -0.04 1.21 0.31 2jt3A4 ILE 4 HG23 -0.19 0.03 0.06 -0.04 0.93 0.78 2jt3A4 ILE 4 HD13 -0.22 0.03 0.00 -0.04 0.88 0.65 2jt3A4 TYR 5 H -0.76 0.04 -0.25 -0.55 8.29 6.77 2jt3A4 TYR 5 HA -0.05 0.18 0.49 -0.75 4.56 4.43 2jt3A4 TYR 5 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.01 2jt3A4 TYR 5 HB3 -0.04 0.11 0.05 -0.04 2.98 3.06 2jt3A4 TYR 5 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 2jt3A4 TYR 5 HE2 -0.02 0.06 0.02 -0.04 6.85 6.88 2jt3A4 LYS 6 H 0.15 0.08 -0.04 -0.55 8.42 8.05 2jt3A4 LYS 6 HA 0.02 0.11 0.45 -0.75 4.32 4.14 2jt3A4 LYS 6 HB2 0.03 0.05 0.07 -0.04 1.87 1.97 2jt3A4 LYS 6 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 2jt3A4 LYS 6 HG2 0.04 0.02 0.14 -0.04 1.46 1.63 2jt3A4 LYS 6 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 2jt3A4 LYS 6 HD2 0.09 0.04 0.06 -0.04 1.69 1.83 2jt3A4 LYS 6 HD3 0.08 -0.05 0.12 -0.04 1.68 1.78 2jt3A4 LYS 6 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 2jt3A4 LYS 6 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2jt3A4 ALA 7 H -0.03 0.26 -0.52 -0.55 8.40 7.57 2jt3A4 ALA 7 HA -0.02 0.05 0.40 -0.75 4.34 4.00 2jt3A4 ALA 7 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 2jt3A4 ALA 8 H -0.05 0.35 -0.32 -0.55 8.40 7.84 2jt3A4 ALA 8 HA -0.06 0.05 0.42 -0.75 4.34 3.99 2jt3A4 ALA 8 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 2jt3A4 VAL 9 H -0.05 0.25 -0.28 -0.55 8.24 7.61 2jt3A4 VAL 9 HA -0.10 0.02 0.36 -0.75 4.13 3.65 2jt3A4 VAL 9 HB -0.02 0.17 0.14 -0.04 2.12 2.37 2jt3A4 VAL 9 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2jt3A4 VAL 9 HG23 -0.09 0.05 0.08 -0.04 0.95 0.95 2jt3A4 GLU 10 H -0.02 0.29 -0.29 -0.55 8.60 8.03 2jt3A4 GLU 10 HA -0.00 0.07 0.49 -0.75 4.29 4.10 2jt3A4 GLU 10 HB2 -0.01 0.09 0.06 -0.04 2.09 2.19 2jt3A4 GLU 10 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 2jt3A4 GLU 10 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 2jt3A4 GLU 10 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2jt3A4 GLN 11 H -0.04 0.15 -0.65 -0.55 8.47 7.38 2jt3A4 GLN 11 HA -0.03 0.06 0.65 -0.75 4.36 4.28 2jt3A4 GLN 11 HB2 -0.05 0.04 0.25 -0.04 2.15 2.34 2jt3A4 GLN 11 HB3 -0.04 -0.10 0.00 -0.04 2.02 1.84 2jt3A4 GLN 11 HG2 -0.03 -0.06 -0.00 -0.04 2.40 2.26 2jt3A4 GLN 11 HG3 -0.03 0.14 -0.04 -0.04 2.39 2.41 2jt3A4 GLN 11 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 2jt3A4 GLN 11 HE22 -0.04 -0.04 -0.05 -0.04 7.69 7.52 2jt3A4 LEU 12 H -0.06 0.54 0.04 -0.55 8.37 8.34 2jt3A4 LEU 12 HA -0.06 -0.01 0.59 -0.75 4.35 4.12 2jt3A4 LEU 12 HB2 -0.12 -0.11 0.05 -0.04 1.64 1.42 2jt3A4 LEU 12 HB3 -0.13 -0.02 0.07 -0.04 1.64 1.53 2jt3A4 LEU 12 HG -0.09 0.24 0.23 -0.04 1.64 1.98 2jt3A4 LEU 12 HD13 -0.07 0.06 -0.14 -0.04 0.93 0.73 2jt3A4 LEU 12 HD23 -0.22 -0.06 -0.07 -0.04 0.89 0.49 2jt3A4 THR 13 H -0.03 0.04 0.18 -0.55 8.28 7.93 2jt3A4 THR 13 HA 0.00 0.26 0.55 -0.75 4.39 4.45 2jt3A4 THR 13 HB 0.01 -0.29 0.13 -0.04 4.32 4.12 2jt3A4 THR 13 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 2jt3A4 GLU 14 H 0.03 0.22 0.19 -0.55 8.60 8.49 2jt3A4 GLU 14 HA 0.07 0.18 0.51 -0.75 4.29 4.29 2jt3A4 GLU 14 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 2jt3A4 GLU 14 HB3 0.05 0.08 0.14 -0.04 1.99 2.22 2jt3A4 GLU 14 HG2 0.04 0.02 -0.28 -0.04 2.34 2.09 2jt3A4 GLU 14 HG3 0.03 0.07 0.00 -0.04 2.34 2.41 2jt3A4 GLU 15 H 0.03 0.09 -0.04 -0.55 8.60 8.13 2jt3A4 GLU 15 HA 0.05 0.14 0.48 -0.75 4.29 4.21 2jt3A4 GLU 15 HB2 0.03 -0.04 0.11 -0.04 2.09 2.14 2jt3A4 GLU 15 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 2jt3A4 GLU 15 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2jt3A4 GLU 15 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2jt3A4 GLN 16 H 0.02 0.03 -0.41 -0.55 8.47 7.57 2jt3A4 GLN 16 HA 0.06 0.15 0.50 -0.75 4.36 4.32 2jt3A4 GLN 16 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 2jt3A4 GLN 16 HB3 -0.07 0.08 -0.03 -0.04 2.02 1.96 2jt3A4 GLN 16 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 2jt3A4 GLN 16 HG3 0.00 -0.07 0.03 -0.04 2.39 2.31 2jt3A4 GLN 16 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2jt3A4 GLN 16 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2jt3A4 LYS 17 H 0.02 0.36 -0.17 -0.55 8.42 8.07 2jt3A4 LYS 17 HA -0.02 0.11 0.49 -0.75 4.32 4.14 2jt3A4 LYS 17 HB2 0.06 -0.04 0.02 -0.04 1.87 1.87 2jt3A4 LYS 17 HB3 -0.08 0.07 0.04 -0.04 1.79 1.78 2jt3A4 LYS 17 HG2 0.07 0.07 -0.03 -0.04 1.46 1.53 2jt3A4 LYS 17 HG3 0.07 -0.06 0.20 -0.04 1.46 1.63 2jt3A4 LYS 17 HD2 0.17 0.09 -0.19 -0.04 1.69 1.71 2jt3A4 LYS 17 HD3 0.21 -0.07 -0.21 -0.04 1.68 1.57 2jt3A4 LYS 17 HE2 0.18 -0.07 0.04 -0.04 2.99 3.10 2jt3A4 LYS 17 HE3 0.41 -0.02 -0.04 -0.04 2.99 3.30 2jt3A4 ASN 18 H 0.11 0.29 -0.41 -0.55 8.53 7.98 2jt3A4 ASN 18 HA 0.14 0.03 0.38 -0.75 4.76 4.56 2jt3A4 ASN 18 HB2 0.09 0.15 0.16 -0.04 2.88 3.24 2jt3A4 ASN 18 HB3 0.09 0.10 0.13 -0.04 2.79 3.07 2jt3A4 ASN 18 HD21 0.09 0.00 0.03 -0.04 7.03 7.11 2jt3A4 ASN 18 HD22 0.06 0.00 -0.03 -0.04 7.74 7.74 2jt3A4 GLU 19 H 0.16 0.33 -0.31 -0.55 8.60 8.23 2jt3A4 GLU 19 HA 0.09 0.06 0.41 -0.75 4.29 4.09 2jt3A4 GLU 19 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 2jt3A4 GLU 19 HB3 0.10 0.03 0.10 -0.04 1.99 2.18 2jt3A4 GLU 19 HG2 0.39 0.19 -0.06 -0.04 2.34 2.83 2jt3A4 GLU 19 HG3 0.14 -0.05 -0.15 -0.04 2.34 2.24 2jt3A4 PHE 20 H 0.36 0.25 -0.87 -0.55 8.34 7.54 2jt3A4 PHE 20 HA 0.11 0.11 0.71 -0.75 4.62 4.79 2jt3A4 PHE 20 HB2 0.10 0.07 0.18 -0.04 3.15 3.46 2jt3A4 PHE 20 HB3 0.17 -0.03 -0.02 -0.04 3.06 3.14 2jt3A4 PHE 20 HD2 0.01 0.05 -0.03 -0.04 7.28 7.27 2jt3A4 PHE 20 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 2jt3A4 PHE 20 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2jt3A4 LYS 21 H 0.26 0.48 -0.03 -0.55 8.42 8.57 2jt3A4 LYS 21 HA -0.14 0.04 0.40 -0.75 4.32 3.86 2jt3A4 LYS 21 HB2 0.07 0.12 0.06 -0.04 1.87 2.08 2jt3A4 LYS 21 HB3 -0.10 -0.05 0.10 -0.04 1.79 1.70 2jt3A4 LYS 21 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.46 2jt3A4 LYS 21 HG3 0.16 0.06 0.02 -0.04 1.46 1.66 2jt3A4 LYS 21 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.68 2jt3A4 LYS 21 HD3 0.15 -0.03 -0.08 -0.04 1.68 1.68 2jt3A4 LYS 21 HE2 0.24 -0.02 -0.06 -0.04 2.99 3.11 2jt3A4 LYS 21 HE3 0.14 0.05 0.02 -0.04 2.99 3.15 2jt3A4 ALA 22 H 0.12 0.20 -0.76 -0.55 8.40 7.41 2jt3A4 ALA 22 HA 0.07 0.07 0.36 -0.75 4.34 4.09 2jt3A4 ALA 22 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2jt3A4 ALA 23 H 0.06 0.27 -0.08 -0.55 8.40 8.10 2jt3A4 ALA 23 HA 0.06 0.04 0.35 -0.75 4.34 4.03 2jt3A4 ALA 23 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 2jt3A4 PHE 24 H 0.23 0.14 -0.83 -0.55 8.34 7.32 2jt3A4 PHE 24 HA 0.07 0.07 0.54 -0.75 4.62 4.54 2jt3A4 PHE 24 HB2 0.01 0.00 0.00 -0.04 3.15 3.12 2jt3A4 PHE 24 HB3 -0.23 0.08 0.11 -0.04 3.06 2.98 2jt3A4 PHE 24 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.09 2jt3A4 PHE 24 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 2jt3A4 PHE 24 HZ 0.00 0.14 -0.06 -0.04 7.32 7.36 2jt3A4 ASP 25 H 0.17 0.73 0.09 -0.55 8.40 8.85 2jt3A4 ASP 25 HA -0.11 0.04 0.36 -0.75 4.63 4.16 2jt3A4 ASP 25 HB2 0.07 0.11 0.17 -0.04 2.71 3.02 2jt3A4 ASP 25 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 2jt3A4 ILE 26 H 0.00 0.26 -0.78 -0.55 8.25 7.17 2jt3A4 ILE 26 HA -0.04 0.05 0.41 -0.75 4.18 3.84 2jt3A4 ILE 26 HB 0.05 0.23 0.09 -0.04 1.89 2.22 2jt3A4 ILE 26 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 2jt3A4 ILE 26 HG13 0.02 0.26 -0.02 -0.04 1.21 1.43 2jt3A4 ILE 26 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2jt3A4 ILE 26 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.80 2jt3A4 PHE 27 H 0.06 0.35 -0.06 -0.55 8.34 8.14 2jt3A4 PHE 27 HA -0.08 0.04 0.49 -0.75 4.62 4.31 2jt3A4 PHE 27 HB2 -0.13 0.07 0.16 -0.04 3.15 3.21 2jt3A4 PHE 27 HB3 -0.15 0.03 0.07 -0.04 3.06 2.98 2jt3A4 PHE 27 HD2 -0.04 0.14 0.05 -0.04 7.28 7.39 2jt3A4 PHE 27 HE2 -0.02 -0.04 -0.00 -0.04 7.38 7.28 2jt3A4 PHE 27 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2jt3A4 VAL 28 H -0.17 0.18 -0.75 -0.55 8.24 6.95 2jt3A4 VAL 28 HA -0.12 0.16 0.59 -0.75 4.13 4.00 2jt3A4 VAL 28 HB -0.17 0.07 0.05 -0.04 2.12 2.03 2jt3A4 VAL 28 HG13 -0.04 -0.05 0.01 -0.04 0.97 0.85 2jt3A4 VAL 28 HG23 -0.89 0.03 -0.18 -0.04 0.95 -0.13 2jt3A4 LEU 29 H -0.09 0.36 -0.33 -0.55 8.37 7.76 2jt3A4 LEU 29 HA -0.04 0.02 0.37 -0.75 4.35 3.95 2jt3A4 LEU 29 HB2 -0.09 0.31 0.21 -0.04 1.64 2.02 2jt3A4 LEU 29 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.43 2jt3A4 LEU 29 HG -0.04 -0.05 0.08 -0.04 1.64 1.59 2jt3A4 LEU 29 HD13 -0.04 -0.01 0.10 -0.04 0.93 0.94 2jt3A4 LEU 29 HD23 -0.05 -0.03 0.04 -0.04 0.89 0.80 2jt3A4 GLY 30 H -0.06 0.17 -0.52 -0.55 8.43 7.47 2jt3A4 GLY 30 HA2 -0.03 0.21 0.83 -0.51 4.01 4.52 2jt3A4 GLY 30 HA3 -0.04 -0.07 0.25 -0.51 4.01 3.65 2jt3A4 ALA 31 H -0.03 0.49 -0.38 -0.55 8.40 7.94 2jt3A4 ALA 31 HA 0.01 -0.01 0.52 -0.75 4.34 4.11 2jt3A4 ALA 31 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2jt3A4 GLU 32 H 0.01 0.05 0.18 -0.55 8.60 8.29 2jt3A4 GLU 32 HA 0.01 0.27 0.74 -0.75 4.29 4.56 2jt3A4 GLU 32 HB2 0.01 0.03 0.07 -0.04 2.09 2.17 2jt3A4 GLU 32 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2jt3A4 GLU 32 HG2 0.02 -0.19 0.11 -0.04 2.34 2.24 2jt3A4 GLU 32 HG3 0.02 0.04 -0.19 -0.04 2.34 2.16 2jt3A4 ASP 33 H 0.02 -0.06 0.09 -0.55 8.40 7.90 2jt3A4 ASP 33 HA 0.03 0.29 0.83 -0.75 4.63 5.03 2jt3A4 ASP 33 HB2 0.03 -0.09 0.05 -0.04 2.71 2.67 2jt3A4 ASP 33 HB3 0.04 0.02 0.03 -0.04 2.70 2.76 2jt3A4 GLY 34 H 0.03 -0.04 -0.21 -0.55 8.43 7.66 2jt3A4 GLY 34 HA2 0.04 0.13 0.22 -0.51 4.01 3.89 2jt3A4 GLY 34 HA3 0.10 0.18 0.72 -0.51 4.01 4.51 2jt3A4 SER 35 H 0.06 -0.13 -0.32 -0.55 8.46 7.52 2jt3A4 SER 35 HA 0.20 0.21 0.29 -0.75 4.49 4.44 2jt3A4 SER 35 HB2 0.08 -0.09 0.02 -0.04 3.95 3.92 2jt3A4 SER 35 HB3 0.07 -0.00 -0.11 -0.04 3.93 3.86 2jt3A4 ILE 36 H 0.04 0.02 0.04 -0.55 8.25 7.81 2jt3A4 ILE 36 HA -0.11 0.27 0.63 -0.75 4.18 4.22 2jt3A4 ILE 36 HB -0.05 -0.12 0.17 -0.04 1.89 1.85 2jt3A4 ILE 36 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.30 2jt3A4 ILE 36 HG13 0.15 0.01 0.00 -0.04 1.21 1.33 2jt3A4 ILE 36 HG23 -0.48 -0.00 -0.11 -0.04 0.93 0.30 2jt3A4 ILE 36 HD13 -0.29 -0.01 0.06 -0.04 0.88 0.60 2jt3A4 SER 37 H -0.08 0.05 0.07 -0.55 8.46 7.95 2jt3A4 SER 37 HA -0.05 0.18 0.67 -0.75 4.49 4.54 2jt3A4 SER 37 HB2 -0.10 0.04 0.02 -0.04 3.95 3.87 2jt3A4 SER 37 HB3 -0.15 0.04 0.06 -0.04 3.93 3.83 2jt3A4 THR 38 H 0.06 0.25 0.12 -0.55 8.28 8.17 2jt3A4 THR 38 HA 0.03 0.05 0.29 -0.75 4.39 4.01 2jt3A4 THR 38 HB 0.04 0.12 0.11 -0.04 4.32 4.54 2jt3A4 THR 38 HG23 0.04 -0.04 0.02 -0.04 1.22 1.19 2jt3A4 LYS 39 H 0.01 0.08 -0.32 -0.55 8.42 7.63 2jt3A4 LYS 39 HA 0.01 0.15 0.60 -0.75 4.32 4.32 2jt3A4 LYS 39 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2jt3A4 LYS 39 HB3 -0.00 -0.02 0.17 -0.04 1.79 1.89 2jt3A4 LYS 39 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 2jt3A4 LYS 39 HG3 0.00 -0.23 -0.00 -0.04 1.46 1.18 2jt3A4 LYS 39 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2jt3A4 LYS 39 HD3 0.01 0.07 0.01 -0.04 1.68 1.72 2jt3A4 LYS 39 HE2 0.00 -0.12 0.02 -0.04 2.99 2.85 2jt3A4 LYS 39 HE3 0.01 0.07 0.01 -0.04 2.99 3.04 2jt3A4 GLU 40 H 0.01 0.46 0.17 -0.55 8.60 8.70 2jt3A4 GLU 40 HA 0.01 0.03 0.32 -0.75 4.29 3.89 2jt3A4 GLU 40 HB2 0.01 0.31 -0.05 -0.04 2.09 2.32 2jt3A4 GLU 40 HB3 0.01 0.04 0.03 -0.04 1.99 2.04 2jt3A4 GLU 40 HG2 0.01 -0.09 0.14 -0.04 2.34 2.36 2jt3A4 GLU 40 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 2jt3A4 LEU 41 H 0.00 0.08 -0.34 -0.55 8.37 7.57 2jt3A4 LEU 41 HA -0.00 0.11 0.38 -0.75 4.35 4.09 2jt3A4 LEU 41 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 2jt3A4 LEU 41 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 2jt3A4 LEU 41 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 2jt3A4 LEU 41 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.62 2jt3A4 LEU 41 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 2jt3A4 GLY 42 H -0.00 0.18 -0.15 -0.55 8.43 7.91 2jt3A4 GLY 42 HA2 -0.01 0.08 0.46 -0.51 4.01 4.03 2jt3A4 GLY 42 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2jt3A4 LYS 43 H -0.01 0.30 -0.43 -0.55 8.42 7.72 2jt3A4 LYS 43 HA -0.02 0.10 0.50 -0.75 4.32 4.14 2jt3A4 LYS 43 HB2 -0.02 0.04 0.01 -0.04 1.87 1.86 2jt3A4 LYS 43 HB3 0.00 0.13 0.13 -0.04 1.79 2.02 2jt3A4 LYS 43 HG2 0.02 -0.24 0.08 -0.04 1.46 1.28 2jt3A4 LYS 43 HG3 0.00 0.04 0.06 -0.04 1.46 1.53 2jt3A4 LYS 43 HD2 -0.05 0.01 0.05 -0.04 1.69 1.66 2jt3A4 LYS 43 HD3 -0.01 -0.15 0.10 -0.04 1.68 1.58 2jt3A4 LYS 43 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 2jt3A4 LYS 43 HE3 -0.02 0.04 0.09 -0.04 2.99 3.05 2jt3A4 VAL 44 H -0.01 0.54 -0.13 -0.55 8.24 8.10 2jt3A4 VAL 44 HA -0.01 0.01 0.40 -0.75 4.13 3.78 2jt3A4 VAL 44 HB -0.01 0.11 0.15 -0.04 2.12 2.33 2jt3A4 VAL 44 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 2jt3A4 VAL 44 HG23 0.00 -0.06 0.02 -0.04 0.95 0.87 2jt3A4 MET 45 H -0.01 0.35 -0.11 -0.55 8.47 8.15 2jt3A4 MET 45 HA -0.02 0.05 0.31 -0.75 4.52 4.10 2jt3A4 MET 45 HB2 -0.01 0.03 -0.00 -0.04 2.15 2.13 2jt3A4 MET 45 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.04 2jt3A4 MET 45 HG2 -0.01 -0.03 0.10 -0.04 2.63 2.65 2jt3A4 MET 45 HG3 -0.02 0.10 -0.22 -0.04 2.56 2.38 2jt3A4 MET 45 HE3 -0.01 -0.03 0.02 -0.04 2.10 2.04 2jt3A4 ARG 46 H -0.02 0.15 -0.90 -0.55 8.46 7.14 2jt3A4 ARG 46 HA -0.02 0.12 0.32 -0.75 4.34 4.01 2jt3A4 ARG 46 HB2 -0.02 0.19 0.05 -0.04 1.90 2.08 2jt3A4 ARG 46 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2jt3A4 ARG 46 HG2 -0.02 0.07 0.02 -0.04 1.67 1.69 2jt3A4 ARG 46 HG3 -0.03 -0.10 0.08 -0.04 1.67 1.58 2jt3A4 ARG 46 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 2jt3A4 ARG 46 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2jt3A4 MET 47 H -0.03 0.49 -0.31 -0.55 8.47 8.07 2jt3A4 MET 47 HA -0.05 0.07 0.43 -0.75 4.52 4.21 2jt3A4 MET 47 HB2 -0.04 0.10 0.04 -0.04 2.15 2.20 2jt3A4 MET 47 HB3 -0.06 -0.09 0.08 -0.04 2.03 1.92 2jt3A4 MET 47 HG2 -0.02 0.25 0.14 -0.04 2.63 2.96 2jt3A4 MET 47 HG3 -0.02 -0.14 -0.06 -0.04 2.56 2.31 2jt3A4 MET 47 HE3 -0.00 -0.03 -0.10 -0.04 2.10 1.93 2jt3A4 LEU 48 H -0.04 0.26 -0.76 -0.55 8.37 7.29 2jt3A4 LEU 48 HA -0.08 0.09 0.71 -0.75 4.35 4.31 2jt3A4 LEU 48 HB2 -0.03 0.18 0.10 -0.04 1.64 1.85 2jt3A4 LEU 48 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.56 2jt3A4 LEU 48 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 2jt3A4 LEU 48 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 2jt3A4 LEU 48 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.67 2jt3A4 GLY 49 H -0.04 0.23 -0.32 -0.55 8.43 7.76 2jt3A4 GLY 49 HA2 -0.02 0.07 0.38 -0.51 4.01 3.92 2jt3A4 GLY 49 HA3 -0.02 0.11 0.94 -0.51 4.01 4.53 2jt3A4 GLN 50 H -0.01 0.18 -0.01 -0.55 8.47 8.08 2jt3A4 GLN 50 HA -0.01 0.23 0.83 -0.75 4.36 4.66 2jt3A4 GLN 50 HB2 -0.00 -0.14 0.11 -0.04 2.15 2.08 2jt3A4 GLN 50 HB3 -0.00 0.10 -0.06 -0.04 2.02 2.01 2jt3A4 GLN 50 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 2jt3A4 GLN 50 HG3 -0.00 -0.04 -0.13 -0.04 2.39 2.17 2jt3A4 GLN 50 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2jt3A4 GLN 50 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2jt3A4 ASN 51 H -0.01 0.16 -0.02 -0.55 8.53 8.12 2jt3A4 ASN 51 HA -0.01 0.11 0.61 -0.75 4.76 4.72 2jt3A4 ASN 51 HB2 -0.01 0.13 -0.28 -0.04 2.88 2.68 2jt3A4 ASN 51 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.79 2jt3A4 ASN 51 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 2jt3A4 ASN 51 HD22 -0.00 -0.08 -0.23 -0.04 7.74 7.38 2jt3A4 PRO 52 HA -0.00 0.11 0.44 -0.51 4.44 4.49 2jt3A4 PRO 52 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2jt3A4 PRO 52 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 2jt3A4 PRO 52 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 2jt3A4 PRO 52 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 2jt3A4 PRO 52 HD2 -0.00 0.15 0.07 -0.04 3.68 3.86 2jt3A4 PRO 52 HD3 -0.00 0.09 -0.01 -0.04 3.65 3.69 2jt3A4 THR 53 H -0.00 0.13 -0.31 -0.55 8.28 7.55 2jt3A4 THR 53 HA -0.00 0.27 0.79 -0.75 4.39 4.70 2jt3A4 THR 53 HB -0.00 0.15 -0.04 -0.04 4.32 4.38 2jt3A4 THR 53 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 2jt3A4 PRO 54 HA -0.00 0.15 0.46 -0.51 4.44 4.53 2jt3A4 PRO 54 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 2jt3A4 PRO 54 HB3 -0.00 0.09 0.10 -0.04 2.02 2.18 2jt3A4 PRO 54 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 2jt3A4 PRO 54 HG3 -0.00 0.12 0.09 -0.04 2.03 2.20 2jt3A4 PRO 54 HD2 -0.00 0.11 0.26 -0.04 3.68 4.01 2jt3A4 PRO 54 HD3 -0.00 0.26 0.17 -0.04 3.65 4.04 2jt3A4 GLU 55 H -0.00 0.21 -0.07 -0.55 8.60 8.19 2jt3A4 GLU 55 HA -0.00 0.07 0.38 -0.75 4.29 3.98 2jt3A4 GLU 55 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 2jt3A4 GLU 55 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 2jt3A4 GLU 55 HG2 -0.00 -0.15 -0.10 -0.04 2.34 2.05 2jt3A4 GLU 55 HG3 -0.00 0.04 -0.27 -0.04 2.34 2.07 2jt3A4 GLU 56 H -0.00 0.18 -0.64 -0.55 8.60 7.59 2jt3A4 GLU 56 HA -0.00 0.05 0.33 -0.75 4.29 3.91 2jt3A4 GLU 56 HB2 -0.01 0.26 0.10 -0.04 2.09 2.41 2jt3A4 GLU 56 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2jt3A4 GLU 56 HG2 -0.00 -0.10 -0.01 -0.04 2.34 2.18 2jt3A4 GLU 56 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2jt3A4 LEU 57 H -0.00 0.54 -0.35 -0.55 8.37 8.01 2jt3A4 LEU 57 HA -0.01 0.07 0.53 -0.75 4.35 4.19 2jt3A4 LEU 57 HB2 -0.00 0.22 0.18 -0.04 1.64 1.99 2jt3A4 LEU 57 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 2jt3A4 LEU 57 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2jt3A4 LEU 57 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.97 2jt3A4 LEU 57 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2jt3A4 GLN 58 H -0.00 0.27 -0.09 -0.55 8.47 8.10 2jt3A4 GLN 58 HA -0.00 0.04 0.40 -0.75 4.36 4.04 2jt3A4 GLN 58 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.22 2jt3A4 GLN 58 HB3 -0.00 0.12 0.20 -0.04 2.02 2.30 2jt3A4 GLN 58 HG2 -0.00 0.01 -0.19 -0.04 2.40 2.19 2jt3A4 GLN 58 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 2jt3A4 GLN 58 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2jt3A4 GLN 58 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 2jt3A4 GLU 59 H -0.00 0.39 -0.10 -0.55 8.60 8.34 2jt3A4 GLU 59 HA -0.00 0.07 0.43 -0.75 4.29 4.03 2jt3A4 GLU 59 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 2jt3A4 GLU 59 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 2jt3A4 GLU 59 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.37 2jt3A4 GLU 59 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 2jt3A4 MET 60 H -0.01 0.17 -0.64 -0.55 8.47 7.45 2jt3A4 MET 60 HA -0.01 0.06 0.47 -0.75 4.52 4.29 2jt3A4 MET 60 HB2 -0.01 0.20 0.18 -0.04 2.15 2.48 2jt3A4 MET 60 HB3 -0.01 0.09 0.27 -0.04 2.03 2.34 2jt3A4 MET 60 HG2 -0.01 -0.04 -0.09 -0.04 2.63 2.45 2jt3A4 MET 60 HG3 -0.01 -0.11 -0.13 -0.04 2.56 2.26 2jt3A4 MET 60 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 2jt3A4 ILE 61 H -0.00 0.71 0.02 -0.55 8.25 8.43 2jt3A4 ILE 61 HA -0.00 -0.04 0.39 -0.75 4.18 3.78 2jt3A4 ILE 61 HB -0.00 0.16 0.11 -0.04 1.89 2.12 2jt3A4 ILE 61 HG12 -0.00 -0.09 0.06 -0.04 1.49 1.42 2jt3A4 ILE 61 HG13 -0.00 0.13 0.15 -0.04 1.21 1.44 2jt3A4 ILE 61 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 2jt3A4 ILE 61 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 2jt3A4 ASP 62 H -0.00 0.26 -0.63 -0.55 8.40 7.47 2jt3A4 ASP 62 HA -0.00 0.03 0.36 -0.75 4.63 4.26 2jt3A4 ASP 62 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 2jt3A4 ASP 62 HB3 -0.00 0.22 0.04 -0.04 2.70 2.93 2jt3A4 GLU 63 H -0.00 0.52 -0.49 -0.55 8.60 8.08 2jt3A4 GLU 63 HA -0.00 0.14 0.58 -0.75 4.29 4.26 2jt3A4 GLU 63 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2jt3A4 GLU 63 HB3 -0.01 -0.12 0.13 -0.04 1.99 1.95 2jt3A4 GLU 63 HG2 -0.01 0.15 0.06 -0.04 2.34 2.50 2jt3A4 GLU 63 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 2jt3A4 VAL 64 H -0.00 0.57 -0.43 -0.55 8.24 7.82 2jt3A4 VAL 64 HA 0.00 0.00 0.30 -0.75 4.13 3.68 2jt3A4 VAL 64 HB 0.00 0.05 -0.05 -0.04 2.12 2.08 2jt3A4 VAL 64 HG13 0.00 0.00 -0.34 -0.04 0.97 0.60 2jt3A4 VAL 64 HG23 0.00 -0.03 0.06 -0.04 0.95 0.95 2jt3A4 ASP 65 H -0.00 0.07 -0.54 -0.55 8.40 7.38 2jt3A4 ASP 65 HA -0.01 -0.03 0.30 -0.75 4.63 4.14 2jt3A4 ASP 65 HB2 -0.00 0.07 -0.05 -0.04 2.71 2.69 2jt3A4 ASP 65 HB3 0.00 0.23 -0.10 -0.04 2.70 2.80 2jt3A4 GLU 66 H -0.01 0.11 0.05 -0.55 8.60 8.21 2jt3A4 GLU 66 HA -0.00 0.20 0.34 -0.75 4.29 4.07 2jt3A4 GLU 66 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 2jt3A4 GLU 66 HB3 -0.01 0.04 0.13 -0.04 1.99 2.11 2jt3A4 GLU 66 HG2 -0.02 -0.19 0.04 -0.04 2.34 2.13 2jt3A4 GLU 66 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.09 2jt3A4 ASP 67 H -0.01 -0.02 -0.41 -0.55 8.40 7.41 2jt3A4 ASP 67 HA 0.00 0.08 0.31 -0.75 4.63 4.26 2jt3A4 ASP 67 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 2jt3A4 ASP 67 HB3 0.00 -0.15 -0.02 -0.04 2.70 2.49 2jt3A4 GLY 68 H 0.00 0.52 -0.42 -0.55 8.43 7.99 2jt3A4 GLY 68 HA2 0.01 0.14 0.30 -0.51 4.01 3.94 2jt3A4 GLY 68 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 2jt3A4 SER 69 H 0.01 -0.12 -0.10 -0.55 8.46 7.71 2jt3A4 SER 69 HA 0.02 0.28 0.92 -0.75 4.49 4.95 2jt3A4 SER 69 HB2 0.04 -0.02 0.03 -0.04 3.95 3.95 2jt3A4 SER 69 HB3 0.03 0.09 -0.18 -0.04 3.93 3.82 2jt3A4 GLY 70 H 0.01 -0.02 0.06 -0.55 8.43 7.93 2jt3A4 GLY 70 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2jt3A4 GLY 70 HA3 0.02 0.24 0.75 -0.51 4.01 4.51 2jt3A4 THR 71 H 0.03 0.18 -0.49 -0.55 8.28 7.45 2jt3A4 THR 71 HA 0.02 0.21 0.70 -0.75 4.39 4.57 2jt3A4 THR 71 HB 0.03 0.04 -0.21 -0.04 4.32 4.14 2jt3A4 THR 71 HG23 0.06 0.01 -0.31 -0.04 1.22 0.95 2jt3A4 VAL 72 H 0.05 0.13 0.02 -0.55 8.24 7.90 2jt3A4 VAL 72 HA 0.05 0.04 0.50 -0.75 4.13 3.97 2jt3A4 VAL 72 HB 0.05 0.08 0.01 -0.04 2.12 2.22 2jt3A4 VAL 72 HG13 0.13 -0.01 0.12 -0.04 0.97 1.17 2jt3A4 VAL 72 HG23 0.10 0.02 -0.29 -0.04 0.95 0.74 2jt3A4 ASP 73 H 0.07 0.17 0.12 -0.55 8.40 8.21 2jt3A4 ASP 73 HA 0.13 0.22 0.35 -0.75 4.63 4.58 2jt3A4 ASP 73 HB2 0.11 -0.01 0.16 -0.04 2.71 2.94 2jt3A4 ASP 73 HB3 0.08 0.14 0.06 -0.04 2.70 2.93 2jt3A4 PHE 74 H 0.21 0.20 0.11 -0.55 8.34 8.30 2jt3A4 PHE 74 HA -0.10 0.20 0.45 -0.75 4.62 4.41 2jt3A4 PHE 74 HB2 -0.04 0.10 0.12 -0.04 3.15 3.29 2jt3A4 PHE 74 HB3 0.01 -0.09 0.17 -0.04 3.06 3.11 2jt3A4 PHE 74 HD2 -0.10 0.01 -0.09 -0.04 7.28 7.05 2jt3A4 PHE 74 HE2 -0.06 0.03 -0.05 -0.04 7.38 7.26 2jt3A4 PHE 74 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2jt3A4 ASP 75 H 0.27 0.16 0.05 -0.55 8.40 8.33 2jt3A4 ASP 75 HA 0.09 0.13 0.34 -0.75 4.63 4.44 2jt3A4 ASP 75 HB2 0.09 -0.04 0.05 -0.04 2.71 2.77 2jt3A4 ASP 75 HB3 0.06 0.06 0.01 -0.04 2.70 2.79 2jt3A4 GLU 76 H 0.06 -0.02 -0.69 -0.55 8.60 7.40 2jt3A4 GLU 76 HA -0.03 0.12 0.50 -0.75 4.29 4.13 2jt3A4 GLU 76 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.06 2jt3A4 GLU 76 HB3 0.04 -0.00 -0.09 -0.04 1.99 1.90 2jt3A4 GLU 76 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.25 2jt3A4 GLU 76 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2jt3A4 PHE 77 H 0.05 0.31 -0.40 -0.55 8.34 7.75 2jt3A4 PHE 77 HA -0.08 -0.01 0.33 -0.75 4.62 4.10 2jt3A4 PHE 77 HB2 -0.40 -0.01 0.05 -0.04 3.15 2.75 2jt3A4 PHE 77 HB3 -0.47 0.11 0.33 -0.04 3.06 2.99 2jt3A4 PHE 77 HD2 -0.57 0.06 -0.04 -0.04 7.28 6.69 2jt3A4 PHE 77 HE2 -0.28 0.03 -0.16 -0.04 7.38 6.92 2jt3A4 PHE 77 HZ -0.06 0.00 -0.26 -0.04 7.32 6.96 2jt3A4 LEU 78 H -0.48 0.34 -0.37 -0.55 8.37 7.32 2jt3A4 LEU 78 HA -1.13 0.07 0.38 -0.75 4.35 2.92 2jt3A4 LEU 78 HB2 -0.33 0.13 0.08 -0.04 1.64 1.48 2jt3A4 LEU 78 HB3 -0.34 -0.01 -0.05 -0.04 1.64 1.20 2jt3A4 LEU 78 HG -0.60 0.00 -0.02 -0.04 1.64 0.97 2jt3A4 LEU 78 HD13 -0.14 -0.00 0.01 -0.04 0.93 0.76 2jt3A4 LEU 78 HD23 -0.51 -0.01 -0.00 -0.04 0.89 0.33 2jt3A4 VAL 79 H -0.21 0.22 -0.35 -0.55 8.24 7.36 2jt3A4 VAL 79 HA -0.10 0.08 0.59 -0.75 4.13 3.95 2jt3A4 VAL 79 HB -0.06 0.09 0.07 -0.04 2.12 2.18 2jt3A4 VAL 79 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2jt3A4 VAL 79 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2jt3A4 MET 80 H -0.13 0.45 -0.24 -0.55 8.47 8.00 2jt3A4 MET 80 HA -0.03 0.05 0.32 -0.75 4.52 4.11 2jt3A4 MET 80 HB2 0.02 -0.06 0.05 -0.04 2.15 2.13 2jt3A4 MET 80 HB3 0.01 0.04 0.07 -0.04 2.03 2.11 2jt3A4 MET 80 HG2 0.17 -0.07 0.04 -0.04 2.63 2.72 2jt3A4 MET 80 HG3 -0.01 0.13 -0.16 -0.04 2.56 2.48 2jt3A4 MET 80 HE3 0.21 -0.01 -0.07 -0.04 2.10 2.19 2jt3A4 MET 81 H -0.12 0.22 -0.75 -0.55 8.47 7.27 2jt3A4 MET 81 HA 0.03 0.11 0.49 -0.75 4.52 4.40 2jt3A4 MET 81 HB2 -0.00 0.05 0.05 -0.04 2.15 2.20 2jt3A4 MET 81 HB3 -0.07 0.07 0.11 -0.04 2.03 2.09 2jt3A4 MET 81 HG2 0.31 -0.01 -0.03 -0.04 2.63 2.86 2jt3A4 MET 81 HG3 0.10 0.00 -0.23 -0.04 2.56 2.39 2jt3A4 MET 81 HE3 0.23 -0.01 -0.04 -0.04 2.10 2.24 2jt3A4 VAL 82 H -0.05 0.22 -0.01 -0.55 8.24 7.85 2jt3A4 VAL 82 HA 0.00 0.06 0.38 -0.75 4.13 3.82 2jt3A4 VAL 82 HB -0.03 -0.01 0.15 -0.04 2.12 2.18 2jt3A4 VAL 82 HG13 0.01 0.00 0.04 -0.04 0.97 0.99 2jt3A4 VAL 82 HG23 0.02 -0.00 0.05 -0.04 0.95 0.97 2jt3A4 ARG 83 H -0.01 0.17 -0.80 -0.55 8.46 7.26 2jt3A4 ARG 83 HA -0.00 0.10 0.70 -0.75 4.34 4.38 2jt3A4 ARG 83 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 2jt3A4 ARG 83 HB3 -0.03 0.10 0.07 -0.04 1.80 1.90 2jt3A4 ARG 83 HG2 -0.02 -0.08 -0.14 -0.04 1.67 1.39 2jt3A4 ARG 83 HG3 -0.05 0.12 -0.10 -0.04 1.67 1.60 2jt3A4 ARG 83 HD2 -0.15 -0.08 -0.06 -0.04 3.22 2.89 2jt3A4 ARG 83 HD3 -0.08 -0.04 -0.09 -0.04 3.22 2.97 2jt3A4 SER 84 H 0.00 0.28 -0.16 -0.55 8.46 8.04 2jt3A4 SER 84 HA 0.00 0.15 0.75 -0.75 4.49 4.64 2jt3A4 SER 84 HB2 0.01 0.28 0.28 -0.04 3.95 4.49 2jt3A4 SER 84 HB3 0.01 -0.10 0.19 -0.04 3.93 4.00 2jt3A4 MET 85 H 0.01 0.17 -0.72 -0.55 8.47 7.38 2jt3A4 MET 85 HA 0.02 0.05 0.35 -0.75 4.52 4.19 2jt3A4 MET 85 HB2 0.01 0.06 -0.01 -0.04 2.15 2.17 2jt3A4 MET 85 HB3 0.02 -0.03 0.01 -0.04 2.03 1.98 2jt3A4 MET 85 HG2 0.03 0.00 0.00 -0.04 2.63 2.62 2jt3A4 MET 85 HG3 0.01 0.11 0.11 -0.04 2.56 2.76 2jt3A4 MET 85 HE3 0.01 0.03 0.04 -0.04 2.10 2.13 2jt3A4 LYS 86 H 0.01 0.12 -0.63 -0.55 8.42 7.37 2jt3A4 LYS 86 HA 0.01 -0.00 0.30 -0.75 4.32 3.87 2jt3A4 LYS 86 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 2jt3A4 LYS 86 HB3 0.00 0.05 0.04 -0.04 1.79 1.85 2jt3A4 LYS 86 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.34 2jt3A4 LYS 86 HG3 0.00 0.02 -0.35 -0.04 1.46 1.10 2jt3A4 LYS 86 HD2 0.01 0.05 0.15 -0.04 1.69 1.86 2jt3A4 LYS 86 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 2jt3A4 LYS 86 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2jt3A4 LYS 86 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 2jt3A4 ASP 87 H 0.01 0.52 -0.46 -0.55 8.40 7.92 2jt3A4 ASP 87 HA 0.01 0.04 0.62 -0.75 4.63 4.55 2jt3A4 ASP 87 HB2 0.01 0.21 0.12 -0.04 2.71 3.01 2jt3A4 ASP 87 HB3 0.01 -0.09 0.03 -0.04 2.70 2.62 2jt3A4 ASP 88 H 0.01 0.18 0.19 -0.55 8.40 8.23 2jt3A4 ASP 88 HA 0.01 0.04 0.45 -0.75 4.63 4.38 2jt3A4 ASP 88 HB2 0.01 0.28 0.06 -0.04 2.71 3.02 2jt3A4 ASP 88 HB3 0.01 -0.04 -0.15 -0.04 2.70 2.49 2jt3A4 SER 89 H 0.01 0.27 0.21 -0.55 8.46 8.40 2jt3A4 SER 89 HA 0.01 0.14 0.69 -0.75 4.49 4.57 2jt3A4 SER 89 HB2 0.01 0.03 -0.23 -0.04 3.95 3.72 2jt3A4 SER 89 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 2jt3A4 LYS 90 H 0.01 0.27 0.22 -0.55 8.42 8.37 2jt3A4 LYS 90 HA 0.01 0.13 0.65 -0.75 4.32 4.36 2jt3A4 LYS 90 HB2 0.01 0.03 -0.29 -0.04 1.87 1.57 2jt3A4 LYS 90 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 2jt3A4 LYS 90 HG2 0.01 0.00 -0.01 -0.04 1.46 1.43 2jt3A4 LYS 90 HG3 0.01 -0.17 0.12 -0.04 1.46 1.38 2jt3A4 LYS 90 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 2jt3A4 LYS 90 HD3 0.01 0.21 0.21 -0.04 1.68 2.07 2jt3A4 LYS 90 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jt3A4 LYS 90 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2jt3A4 GLY 91 H 0.02 0.15 0.12 -0.55 8.43 8.17 2jt3A4 GLY 91 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2jt3A4 GLY 91 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 2jt3A4 LYS 92 H 0.01 0.12 0.15 -0.55 8.42 8.14 2jt3A4 LYS 92 HA 0.04 0.02 0.39 -0.75 4.32 4.02 2jt3A4 LYS 92 HB2 0.05 -0.02 0.11 -0.04 1.87 1.96 2jt3A4 LYS 92 HB3 0.01 0.04 0.15 -0.04 1.79 1.96 2jt3A4 LYS 92 HG2 0.03 -0.06 -0.40 -0.04 1.46 0.99 2jt3A4 LYS 92 HG3 0.00 0.10 -0.03 -0.04 1.46 1.49 2jt3A4 LYS 92 HD2 -0.00 0.02 0.07 -0.04 1.69 1.74 2jt3A4 LYS 92 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 2jt3A4 LYS 92 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2jt3A4 LYS 92 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2jt3A4 SER 93 H 0.07 0.15 0.19 -0.55 8.46 8.33 2jt3A4 SER 93 HA 0.05 0.19 0.67 -0.75 4.49 4.65 2jt3A4 SER 93 HB2 0.03 0.29 -0.02 -0.04 3.95 4.21 2jt3A4 SER 93 HB3 0.04 -0.04 0.06 -0.04 3.93 3.96 2jt3A4 GLU 94 H 0.07 0.29 0.14 -0.55 8.60 8.55 2jt3A4 GLU 94 HA 0.17 0.10 0.35 -0.75 4.29 4.16 2jt3A4 GLU 94 HB2 0.12 0.05 0.06 -0.04 2.09 2.29 2jt3A4 GLU 94 HB3 0.08 0.07 0.13 -0.04 1.99 2.23 2jt3A4 GLU 94 HG2 0.06 -0.16 0.05 -0.04 2.34 2.25 2jt3A4 GLU 94 HG3 0.08 0.04 -0.23 -0.04 2.34 2.20 2jt3A4 GLU 95 H 0.07 0.05 -0.40 -0.55 8.60 7.78 2jt3A4 GLU 95 HA 0.08 0.13 0.42 -0.75 4.29 4.16 2jt3A4 GLU 95 HB2 0.04 -0.04 0.06 -0.04 2.09 2.10 2jt3A4 GLU 95 HB3 0.03 0.07 -0.04 -0.04 1.99 2.00 2jt3A4 GLU 95 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 2jt3A4 GLU 95 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 2jt3A4 GLU 96 H 0.06 0.14 -0.11 -0.55 8.60 8.15 2jt3A4 GLU 96 HA 0.01 0.13 0.57 -0.75 4.29 4.24 2jt3A4 GLU 96 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 2jt3A4 GLU 96 HB3 0.07 -0.02 0.16 -0.04 1.99 2.16 2jt3A4 GLU 96 HG2 0.07 0.00 -0.12 -0.04 2.34 2.25 2jt3A4 GLU 96 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2jt3A4 LEU 97 H 0.15 0.70 0.05 -0.55 8.37 8.72 2jt3A4 LEU 97 HA 0.35 0.05 0.36 -0.75 4.35 4.36 2jt3A4 LEU 97 HB2 0.28 0.01 0.03 -0.04 1.64 1.92 2jt3A4 LEU 97 HB3 0.59 0.03 -0.04 -0.04 1.64 2.18 2jt3A4 LEU 97 HG 0.36 0.03 0.02 -0.04 1.64 2.02 2jt3A4 LEU 97 HD13 0.14 -0.04 -0.01 -0.04 0.93 0.98 2jt3A4 LEU 97 HD23 0.13 0.02 -0.07 -0.04 0.89 0.92 2jt3A4 SER 98 H 0.11 0.21 -0.85 -0.55 8.46 7.39 2jt3A4 SER 98 HA 0.06 0.05 0.48 -0.75 4.49 4.32 2jt3A4 SER 98 HB2 0.10 -0.06 0.06 -0.04 3.95 4.01 2jt3A4 SER 98 HB3 0.21 0.21 0.15 -0.04 3.93 4.46 2jt3A4 ASP 99 H -0.16 0.35 -0.09 -0.55 8.40 7.95 2jt3A4 ASP 99 HA -0.48 0.07 0.53 -0.75 4.63 4.00 2jt3A4 ASP 99 HB2 -0.15 0.10 0.17 -0.04 2.71 2.79 2jt3A4 ASP 99 HB3 -0.23 -0.01 0.07 -0.04 2.70 2.49 2jt3A4 LEU 100 H -0.24 0.23 -0.57 -0.55 8.37 7.24 2jt3A4 LEU 100 HA -0.26 0.09 0.40 -0.75 4.35 3.82 2jt3A4 LEU 100 HB2 0.21 0.20 0.14 -0.04 1.64 2.16 2jt3A4 LEU 100 HB3 0.56 0.01 -0.04 -0.04 1.64 2.13 2jt3A4 LEU 100 HG 0.15 0.17 -0.12 -0.04 1.64 1.80 2jt3A4 LEU 100 HD13 0.45 -0.01 -0.03 -0.04 0.93 1.30 2jt3A4 LEU 100 HD23 0.23 -0.00 -0.05 -0.04 0.89 1.03 2jt3A4 PHE 101 H -0.85 0.35 -0.11 -0.55 8.34 7.18 2jt3A4 PHE 101 HA -0.82 0.10 0.30 -0.75 4.62 3.45 2jt3A4 PHE 101 HB2 -0.76 -0.01 -0.07 -0.04 3.15 2.27 2jt3A4 PHE 101 HB3 -2.43 0.03 0.05 -0.04 3.06 0.66 2jt3A4 PHE 101 HD2 -0.66 0.03 -0.23 -0.04 7.28 6.38 2jt3A4 PHE 101 HE2 -0.81 -0.07 0.01 -0.04 7.38 6.47 2jt3A4 PHE 101 HZ -0.86 -0.06 0.03 -0.04 7.32 6.39 2jt3A4 ARG 102 H -1.30 0.17 -0.53 -0.55 8.46 6.26 2jt3A4 ARG 102 HA -0.34 0.03 0.39 -0.75 4.34 3.66 2jt3A4 ARG 102 HB2 -0.80 0.04 0.16 -0.04 1.90 1.25 2jt3A4 ARG 102 HB3 -0.40 0.02 -0.07 -0.04 1.80 1.31 2jt3A4 ARG 102 HG2 -0.32 -0.05 -0.04 -0.04 1.67 1.22 2jt3A4 ARG 102 HG3 -1.17 0.11 0.02 -0.04 1.67 0.59 2jt3A4 ARG 102 HD2 -0.16 -0.03 -0.03 -0.04 3.22 2.96 2jt3A4 ARG 102 HD3 -0.29 -0.01 -0.04 -0.04 3.22 2.84 2jt3A4 MET 103 H -0.50 0.57 -0.18 -0.55 8.47 7.82 2jt3A4 MET 103 HA -0.25 0.06 0.52 -0.75 4.52 4.09 2jt3A4 MET 103 HB2 -0.66 0.16 0.17 -0.04 2.15 1.78 2jt3A4 MET 103 HB3 -0.46 -0.06 0.05 -0.04 2.03 1.52 2jt3A4 MET 103 HG2 -0.31 -0.08 0.07 -0.04 2.63 2.27 2jt3A4 MET 103 HG3 -0.30 -0.06 0.04 -0.04 2.56 2.20 2jt3A4 MET 103 HE3 -0.13 -0.01 0.00 -0.04 2.10 1.92 2jt3A4 PHE 104 H -0.29 0.31 -0.46 -0.55 8.34 7.35 2jt3A4 PHE 104 HA -0.03 0.15 0.68 -0.75 4.62 4.67 2jt3A4 PHE 104 HB2 -0.09 0.11 0.08 -0.04 3.15 3.21 2jt3A4 PHE 104 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 2jt3A4 PHE 104 HD2 0.06 -0.00 -0.09 -0.04 7.28 7.21 2jt3A4 PHE 104 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.32 2jt3A4 PHE 104 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 2jt3A4 ASP 105 H -0.03 0.34 -0.76 -0.55 8.40 7.40 2jt3A4 ASP 105 HA 0.04 0.05 0.93 -0.75 4.63 4.90 2jt3A4 ASP 105 HB2 -0.05 0.37 0.04 -0.04 2.71 3.03 2jt3A4 ASP 105 HB3 -0.05 0.03 0.03 -0.04 2.70 2.67 2jt3A4 LYS 106 H 0.02 0.07 0.19 -0.55 8.42 8.16 2jt3A4 LYS 106 HA 0.02 0.25 0.61 -0.75 4.32 4.43 2jt3A4 LYS 106 HB2 0.02 -0.12 0.21 -0.04 1.87 1.94 2jt3A4 LYS 106 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 2jt3A4 LYS 106 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 2jt3A4 LYS 106 HG3 0.04 0.03 -0.06 -0.04 1.46 1.43 2jt3A4 LYS 106 HD2 0.03 -0.11 0.02 -0.04 1.69 1.59 2jt3A4 LYS 106 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2jt3A4 LYS 106 HE2 0.03 0.06 -0.09 -0.04 2.99 2.94 2jt3A4 LYS 106 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 2jt3A4 ASN 107 H -0.00 0.00 0.14 -0.55 8.53 8.12 2jt3A4 ASN 107 HA -0.02 0.30 0.75 -0.75 4.76 5.04 2jt3A4 ASN 107 HB2 -0.03 -0.12 0.05 -0.04 2.88 2.74 2jt3A4 ASN 107 HB3 -0.02 0.10 0.13 -0.04 2.79 2.96 2jt3A4 ASN 107 HD21 0.01 -0.07 0.10 -0.04 7.03 7.03 2jt3A4 ASN 107 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 2jt3A4 ALA 108 H -0.03 -0.02 -0.44 -0.55 8.40 7.37 2jt3A4 ALA 108 HA -0.05 0.07 0.21 -0.75 4.34 3.81 2jt3A4 ALA 108 HB3 -0.05 0.07 -0.05 -0.04 1.41 1.33 2jt3A4 ASP 109 H -0.09 -0.12 -0.43 -0.55 8.40 7.21 2jt3A4 ASP 109 HA -0.14 0.22 0.49 -0.75 4.63 4.45 2jt3A4 ASP 109 HB2 -0.38 0.02 -0.02 -0.04 2.71 2.29 2jt3A4 ASP 109 HB3 -0.13 0.10 0.02 -0.04 2.70 2.64 2jt3A4 GLY 110 H -0.19 0.01 -0.05 -0.55 8.43 7.65 2jt3A4 GLY 110 HA2 -0.05 0.09 0.17 -0.51 4.01 3.71 2jt3A4 GLY 110 HA3 -0.27 0.20 0.77 -0.51 4.01 4.20 2jt3A4 TYR 111 H -0.35 -0.02 0.04 -0.55 8.29 7.41 2jt3A4 TYR 111 HA -0.03 0.39 0.53 -0.75 4.56 4.70 2jt3A4 TYR 111 HB2 0.01 0.03 -0.09 -0.04 3.06 2.97 2jt3A4 TYR 111 HB3 0.01 -0.15 -0.18 -0.04 2.98 2.61 2jt3A4 TYR 111 HD2 -0.01 0.04 -0.31 -0.04 7.15 6.82 2jt3A4 TYR 111 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 2jt3A4 ILE 112 H 0.18 0.30 0.31 -0.55 8.25 8.48 2jt3A4 ILE 112 HA 0.12 0.12 1.04 -0.75 4.18 4.70 2jt3A4 ILE 112 HB 0.36 0.01 0.13 -0.04 1.89 2.35 2jt3A4 ILE 112 HG12 0.08 0.16 -0.13 -0.04 1.49 1.55 2jt3A4 ILE 112 HG13 -0.11 -0.01 -0.05 -0.04 1.21 0.99 2jt3A4 ILE 112 HG23 0.28 0.05 -0.05 -0.04 0.93 1.17 2jt3A4 ILE 112 HD13 0.03 0.01 -0.21 -0.04 0.88 0.68 2jt3A4 ASP 113 H 0.08 0.11 0.18 -0.55 8.40 8.23 2jt3A4 ASP 113 HA 0.04 0.25 0.57 -0.75 4.63 4.74 2jt3A4 ASP 113 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 2jt3A4 ASP 113 HB3 0.03 -0.23 0.16 -0.04 2.70 2.62 2jt3A4 LEU 114 H 0.00 0.23 0.15 -0.55 8.37 8.20 2jt3A4 LEU 114 HA -0.04 0.18 0.50 -0.75 4.35 4.24 2jt3A4 LEU 114 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 2jt3A4 LEU 114 HB3 -0.02 0.03 0.11 -0.04 1.64 1.72 2jt3A4 LEU 114 HG -0.00 -0.21 0.06 -0.04 1.64 1.45 2jt3A4 LEU 114 HD13 -0.01 0.01 -0.27 -0.04 0.93 0.62 2jt3A4 LEU 114 HD23 -0.01 0.03 0.00 -0.04 0.89 0.88 2jt3A4 ASP 115 H 0.01 0.05 -0.04 -0.55 8.40 7.88 2jt3A4 ASP 115 HA 0.00 0.19 0.52 -0.75 4.63 4.59 2jt3A4 ASP 115 HB2 0.02 -0.05 0.06 -0.04 2.71 2.69 2jt3A4 ASP 115 HB3 0.01 0.10 0.02 -0.04 2.70 2.79 2jt3A4 GLU 116 H 0.04 -0.09 -0.38 -0.55 8.60 7.62 2jt3A4 GLU 116 HA 0.04 0.21 0.56 -0.75 4.29 4.36 2jt3A4 GLU 116 HB2 0.09 -0.23 0.21 -0.04 2.09 2.13 2jt3A4 GLU 116 HB3 0.10 0.41 0.14 -0.04 1.99 2.60 2jt3A4 GLU 116 HG2 0.05 0.13 0.02 -0.04 2.34 2.50 2jt3A4 GLU 116 HG3 0.05 -0.12 0.07 -0.04 2.34 2.30 2jt3A4 LEU 117 H 0.09 0.43 -0.09 -0.55 8.37 8.26 2jt3A4 LEU 117 HA 0.36 0.12 0.39 -0.75 4.35 4.47 2jt3A4 LEU 117 HB2 0.18 0.01 0.04 -0.04 1.64 1.83 2jt3A4 LEU 117 HB3 0.15 0.11 0.05 -0.04 1.64 1.91 2jt3A4 LEU 117 HG -0.04 0.02 -0.11 -0.04 1.64 1.48 2jt3A4 LEU 117 HD13 -0.18 -0.01 -0.22 -0.04 0.93 0.48 2jt3A4 LEU 117 HD23 -0.31 0.01 -0.11 -0.04 0.89 0.44 2jt3A4 LYS 118 H 0.02 0.14 -0.61 -0.55 8.42 7.42 2jt3A4 LYS 118 HA 0.01 0.04 0.35 -0.75 4.32 3.96 2jt3A4 LYS 118 HB2 -0.01 0.09 0.11 -0.04 1.87 2.02 2jt3A4 LYS 118 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2jt3A4 LYS 118 HG2 -0.01 0.03 -0.36 -0.04 1.46 1.08 2jt3A4 LYS 118 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.31 2jt3A4 LYS 118 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 2jt3A4 LYS 118 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 2jt3A4 LYS 118 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.85 2jt3A4 LYS 118 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 2jt3A4 ILE 119 H -0.05 0.27 -0.51 -0.55 8.25 7.41 2jt3A4 ILE 119 HA -0.09 0.02 0.25 -0.75 4.18 3.61 2jt3A4 ILE 119 HB -0.26 0.23 0.06 -0.04 1.89 1.87 2jt3A4 ILE 119 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 2jt3A4 ILE 119 HG13 -0.03 0.12 0.13 -0.04 1.21 1.39 2jt3A4 ILE 119 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.60 2jt3A4 ILE 119 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 2jt3A4 MET 120 H -0.20 0.29 -0.73 -0.55 8.47 7.29 2jt3A4 MET 120 HA -0.46 0.05 0.38 -0.75 4.52 3.73 2jt3A4 MET 120 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 2jt3A4 MET 120 HB3 0.06 0.22 0.08 -0.04 2.03 2.36 2jt3A4 MET 120 HG2 0.21 -0.02 -0.03 -0.04 2.63 2.75 2jt3A4 MET 120 HG3 0.07 -0.01 -0.25 -0.04 2.56 2.33 2jt3A4 MET 120 HE3 0.16 -0.01 -0.01 -0.04 2.10 2.20 2jt3A4 LEU 121 H -0.04 0.47 -0.26 -0.55 8.37 7.99 2jt3A4 LEU 121 HA -0.00 0.12 0.82 -0.75 4.35 4.54 2jt3A4 LEU 121 HB2 0.01 -0.05 0.15 -0.04 1.64 1.71 2jt3A4 LEU 121 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jt3A4 LEU 121 HG 0.00 0.31 -0.04 -0.04 1.64 1.87 2jt3A4 LEU 121 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.85 2jt3A4 LEU 121 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 2jt3A4 GLN 122 H -0.05 0.34 -0.51 -0.55 8.47 7.69 2jt3A4 GLN 122 HA -0.01 0.21 0.77 -0.75 4.36 4.58 2jt3A4 GLN 122 HB2 -0.04 -0.00 -0.09 -0.04 2.15 1.97 2jt3A4 GLN 122 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2jt3A4 GLN 122 HG2 -0.01 0.06 -0.36 -0.04 2.40 2.05 2jt3A4 GLN 122 HG3 -0.01 -0.10 -0.19 -0.04 2.39 2.05 2jt3A4 GLN 122 HE21 -0.00 -0.07 -0.08 -0.04 6.97 6.78 2jt3A4 GLN 122 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2jt3A4 ALA 123 H -0.02 0.02 -0.05 -0.55 8.40 7.80 2jt3A4 ALA 123 HA 0.01 0.21 0.83 -0.75 4.34 4.63 2jt3A4 ALA 123 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 2jt3A4 THR 124 H 0.01 0.00 -0.02 -0.55 8.28 7.72 2jt3A4 THR 124 HA 0.02 0.07 0.39 -0.75 4.39 4.12 2jt3A4 THR 124 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 2jt3A4 THR 124 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 2jt3A4 GLY 125 H 0.01 0.08 -0.35 -0.55 8.43 7.62 2jt3A4 GLY 125 HA2 0.01 0.11 0.20 -0.51 4.01 3.82 2jt3A4 GLY 125 HA3 0.01 -0.01 0.40 -0.51 4.01 3.90 2jt3A4 GLU 126 H 0.01 0.12 0.09 -0.55 8.60 8.27 2jt3A4 GLU 126 HA 0.00 0.19 0.83 -0.75 4.29 4.56 2jt3A4 GLU 126 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2jt3A4 GLU 126 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 2jt3A4 GLU 126 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 2jt3A4 GLU 126 HG3 0.00 0.01 -0.16 -0.04 2.34 2.14 2jt3A4 THR 127 H 0.00 0.26 0.21 -0.55 8.28 8.20 2jt3A4 THR 127 HA 0.00 0.05 0.47 -0.75 4.39 4.16 2jt3A4 THR 127 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 2jt3A4 THR 127 HG23 0.00 0.01 0.14 -0.04 1.22 1.33 2jt3A4 ILE 128 H 0.01 0.11 0.13 -0.55 8.25 7.95 2jt3A4 ILE 128 HA 0.00 0.03 0.37 -0.75 4.18 3.83 2jt3A4 ILE 128 HB 0.01 -0.08 0.15 -0.04 1.89 1.92 2jt3A4 ILE 128 HG12 0.01 0.02 0.09 -0.04 1.49 1.57 2jt3A4 ILE 128 HG13 0.01 0.04 -0.14 -0.04 1.21 1.08 2jt3A4 ILE 128 HG23 0.01 0.02 0.08 -0.04 0.93 0.99 2jt3A4 ILE 128 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2jt3A4 THR 129 H 0.00 0.05 0.21 -0.55 8.28 8.00 2jt3A4 THR 129 HA 0.00 0.27 0.64 -0.75 4.39 4.55 2jt3A4 THR 129 HB 0.00 -0.07 0.17 -0.04 4.32 4.37 2jt3A4 THR 129 HG23 0.00 0.05 0.07 -0.04 1.22 1.31 2jt3A4 GLU 130 H 0.00 0.25 0.19 -0.55 8.60 8.50 2jt3A4 GLU 130 HA -0.00 0.13 0.35 -0.75 4.29 4.02 2jt3A4 GLU 130 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2jt3A4 GLU 130 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 2jt3A4 GLU 130 HG2 0.00 0.07 0.04 -0.04 2.34 2.40 2jt3A4 GLU 130 HG3 -0.00 -0.14 -0.05 -0.04 2.34 2.11 2jt3A4 ASP 131 H 0.00 0.02 -0.54 -0.55 8.40 7.34 2jt3A4 ASP 131 HA -0.00 0.14 0.48 -0.75 4.63 4.49 2jt3A4 ASP 131 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 2jt3A4 ASP 131 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 2jt3A4 ASP 132 H 0.00 0.38 -0.19 -0.55 8.40 8.05 2jt3A4 ASP 132 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2jt3A4 ASP 132 HB2 0.01 0.25 0.12 -0.04 2.71 3.04 2jt3A4 ASP 132 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 2jt3A4 ILE 133 H 0.00 0.29 -0.31 -0.55 8.25 7.68 2jt3A4 ILE 133 HA -0.01 0.05 0.36 -0.75 4.18 3.83 2jt3A4 ILE 133 HB -0.01 0.16 0.04 -0.04 1.89 2.04 2jt3A4 ILE 133 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2jt3A4 ILE 133 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.10 2jt3A4 ILE 133 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 2jt3A4 ILE 133 HD13 0.00 0.01 -0.10 -0.04 0.88 0.74 2jt3A4 GLU 134 H -0.01 0.23 -0.55 -0.55 8.60 7.73 2jt3A4 GLU 134 HA -0.01 0.03 0.44 -0.75 4.29 3.99 2jt3A4 GLU 134 HB2 -0.01 0.17 0.21 -0.04 2.09 2.43 2jt3A4 GLU 134 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 2jt3A4 GLU 134 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.31 2jt3A4 GLU 134 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 2jt3A4 GLU 135 H -0.01 0.34 -0.03 -0.55 8.60 8.37 2jt3A4 GLU 135 HA -0.01 0.10 0.53 -0.75 4.29 4.15 2jt3A4 GLU 135 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 2jt3A4 GLU 135 HB3 -0.00 0.01 0.05 -0.04 1.99 2.02 2jt3A4 GLU 135 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 2jt3A4 GLU 135 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2jt3A4 LEU 136 H -0.01 0.56 -0.13 -0.55 8.37 8.25 2jt3A4 LEU 136 HA 0.01 0.05 0.39 -0.75 4.35 4.04 2jt3A4 LEU 136 HB2 0.02 0.10 0.07 -0.04 1.64 1.78 2jt3A4 LEU 136 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 2jt3A4 LEU 136 HG 0.12 0.00 -0.00 -0.04 1.64 1.72 2jt3A4 LEU 136 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.95 2jt3A4 LEU 136 HD23 -0.21 -0.02 -0.24 -0.04 0.89 0.38 2jt3A4 MET 137 H -0.05 0.47 -0.23 -0.55 8.47 8.11 2jt3A4 MET 137 HA -0.15 -0.01 0.30 -0.75 4.52 3.91 2jt3A4 MET 137 HB2 -0.06 0.24 0.17 -0.04 2.15 2.46 2jt3A4 MET 137 HB3 -0.04 0.08 -0.01 -0.04 2.03 2.01 2jt3A4 MET 137 HG2 -0.09 0.01 -0.08 -0.04 2.63 2.42 2jt3A4 MET 137 HG3 -0.04 -0.11 -0.03 -0.04 2.56 2.34 2jt3A4 MET 137 HE3 -0.03 -0.01 -0.25 -0.04 2.10 1.77 2jt3A4 LYS 138 H -0.03 0.25 -0.46 -0.55 8.42 7.63 2jt3A4 LYS 138 HA -0.02 -0.04 0.35 -0.75 4.32 3.85 2jt3A4 LYS 138 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 2jt3A4 LYS 138 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 2jt3A4 LYS 138 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.33 2jt3A4 LYS 138 HG3 -0.01 0.00 -0.23 -0.04 1.46 1.18 2jt3A4 LYS 138 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2jt3A4 LYS 138 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2jt3A4 LYS 138 HE2 -0.01 0.04 0.16 -0.04 2.99 3.14 2jt3A4 LYS 138 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2jt3A4 ASP 139 H -0.02 0.39 -0.32 -0.55 8.40 7.91 2jt3A4 ASP 139 HA 0.00 0.09 0.56 -0.75 4.63 4.53 2jt3A4 ASP 139 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 2jt3A4 ASP 139 HB3 0.03 0.08 0.14 -0.04 2.70 2.92 2jt3A4 GLY 140 H -0.06 0.45 0.01 -0.55 8.43 8.29 2jt3A4 GLY 140 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 2jt3A4 GLY 140 HA3 -0.20 -0.07 0.29 -0.51 4.01 3.52 2jt3A4 ASP 141 H -0.04 0.39 -0.79 -0.55 8.40 7.41 2jt3A4 ASP 141 HA -0.02 0.05 0.98 -0.75 4.63 4.89 2jt3A4 ASP 141 HB2 -0.04 0.03 -0.09 -0.04 2.71 2.57 2jt3A4 ASP 141 HB3 -0.03 0.10 0.09 -0.04 2.70 2.82 2jt3A4 LYS 142 H -0.01 0.09 0.14 -0.55 8.42 8.09 2jt3A4 LYS 142 HA -0.01 0.23 0.51 -0.75 4.32 4.30 2jt3A4 LYS 142 HB2 -0.01 -0.15 0.18 -0.04 1.87 1.85 2jt3A4 LYS 142 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 2jt3A4 LYS 142 HG2 0.00 -0.03 0.10 -0.04 1.46 1.48 2jt3A4 LYS 142 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2jt3A4 LYS 142 HD2 0.00 0.12 -0.06 -0.04 1.69 1.71 2jt3A4 LYS 142 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2jt3A4 LYS 142 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.92 2jt3A4 LYS 142 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 2jt3A4 ASN 143 H -0.02 0.02 0.05 -0.55 8.53 8.03 2jt3A4 ASN 143 HA -0.02 0.21 0.54 -0.75 4.76 4.75 2jt3A4 ASN 143 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 2jt3A4 ASN 143 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 2jt3A4 ASN 143 HD21 -0.03 -0.12 -0.04 -0.04 7.03 6.80 2jt3A4 ASN 143 HD22 -0.05 -0.07 -0.13 -0.04 7.74 7.45 2jt3A4 ASN 144 H -0.02 0.01 -0.97 -0.55 8.53 7.00 2jt3A4 ASN 144 HA -0.03 -0.08 0.24 -0.75 4.76 4.14 2jt3A4 ASN 144 HB2 -0.02 -0.07 0.08 -0.04 2.88 2.84 2jt3A4 ASN 144 HB3 -0.02 0.21 0.02 -0.04 2.79 2.96 2jt3A4 ASN 144 HD21 -0.01 -0.09 0.13 -0.04 7.03 7.02 2jt3A4 ASN 144 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 2jt3A4 ASP 145 H -0.03 -0.06 -0.02 -0.55 8.40 7.73 2jt3A4 ASP 145 HA -0.02 0.33 0.85 -0.75 4.63 5.03 2jt3A4 ASP 145 HB2 -0.04 0.05 0.03 -0.04 2.71 2.70 2jt3A4 ASP 145 HB3 -0.04 0.03 -0.13 -0.04 2.70 2.51 2jt3A4 GLY 146 H -0.03 -0.08 0.06 -0.55 8.43 7.83 2jt3A4 GLY 146 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 2jt3A4 GLY 146 HA3 -0.01 0.25 0.81 -0.51 4.01 4.56 2jt3A4 ARG 147 H -0.03 0.04 0.08 -0.55 8.46 8.00 2jt3A4 ARG 147 HA 0.05 0.11 0.43 -0.75 4.34 4.18 2jt3A4 ARG 147 HB2 0.06 -0.04 -0.08 -0.04 1.90 1.79 2jt3A4 ARG 147 HB3 -0.04 0.11 -0.46 -0.04 1.80 1.37 2jt3A4 ARG 147 HG2 -0.18 -0.07 -0.06 -0.04 1.67 1.32 2jt3A4 ARG 147 HG3 -0.35 -0.08 -0.37 -0.04 1.67 0.83 2jt3A4 ARG 147 HD2 -1.35 -0.00 -0.14 -0.04 3.22 1.69 2jt3A4 ARG 147 HD3 -0.27 0.08 -0.16 -0.04 3.22 2.83 2jt3A4 ILE 148 H 0.12 0.08 0.12 -0.55 8.25 8.02 2jt3A4 ILE 148 HA 0.05 0.16 1.03 -0.75 4.18 4.66 2jt3A4 ILE 148 HB 0.22 -0.07 0.31 -0.04 1.89 2.31 2jt3A4 ILE 148 HG12 0.01 -0.05 -0.26 -0.04 1.49 1.16 2jt3A4 ILE 148 HG13 -0.06 -0.01 -0.10 -0.04 1.21 1.00 2jt3A4 ILE 148 HG23 0.26 0.05 -0.21 -0.04 0.93 0.98 2jt3A4 ILE 148 HD13 -0.04 0.05 -0.18 -0.04 0.88 0.68 2jt3A4 ASP 149 H 0.03 0.13 0.06 -0.55 8.40 8.07 2jt3A4 ASP 149 HA 0.19 0.47 0.59 -0.75 4.63 5.12 2jt3A4 ASP 149 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 2jt3A4 ASP 149 HB3 0.07 -0.14 0.07 -0.04 2.70 2.66 2jt3A4 TYR 150 H 0.01 0.20 0.17 -0.55 8.29 8.12 2jt3A4 TYR 150 HA -0.54 0.17 0.41 -0.75 4.56 3.84 2jt3A4 TYR 150 HB2 -0.19 0.07 0.20 -0.04 3.06 3.10 2jt3A4 TYR 150 HB3 -0.05 -0.08 0.15 -0.04 2.98 2.96 2jt3A4 TYR 150 HD2 0.04 -0.03 0.02 -0.04 7.15 7.14 2jt3A4 TYR 150 HE2 0.22 0.02 -0.03 -0.04 6.85 7.01 2jt3A4 ASP 151 H 0.12 0.12 -0.00 -0.55 8.40 8.09 2jt3A4 ASP 151 HA 0.06 0.11 0.39 -0.75 4.63 4.44 2jt3A4 ASP 151 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 2jt3A4 ASP 151 HB3 0.01 0.06 0.11 -0.04 2.70 2.85 2jt3A4 GLU 152 H 0.09 -0.02 -0.31 -0.55 8.60 7.81 2jt3A4 GLU 152 HA 0.07 0.07 0.42 -0.75 4.29 4.10 2jt3A4 GLU 152 HB2 0.10 -0.02 0.08 -0.04 2.09 2.22 2jt3A4 GLU 152 HB3 0.05 0.26 0.22 -0.04 1.99 2.48 2jt3A4 GLU 152 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 2jt3A4 GLU 152 HG3 0.02 -0.14 0.10 -0.04 2.34 2.28 2jt3A4 TRP 153 H 0.30 0.47 -0.43 -0.55 7.97 7.76 2jt3A4 TRP 153 HA 0.18 0.02 0.45 -0.75 4.62 4.50 2jt3A4 TRP 153 HB2 -0.01 0.07 0.04 -0.04 3.23 3.28 2jt3A4 TRP 153 HB3 0.08 0.15 0.16 -0.04 3.23 3.57 2jt3A4 TRP 153 HD1 0.28 -0.02 -0.20 -0.04 7.22 7.24 2jt3A4 TRP 153 HE1 0.22 -0.07 0.07 -0.04 10.20 10.39 2jt3A4 TRP 153 HE3 0.13 0.02 -0.00 -0.04 7.59 7.70 2jt3A4 TRP 153 HZ2 0.26 -0.02 -0.06 -0.04 7.44 7.58 2jt3A4 TRP 153 HZ3 0.14 -0.07 -0.03 -0.04 7.13 7.13 2jt3A4 TRP 153 HH2 0.24 0.05 -0.06 -0.04 7.19 7.38 2jt3A4 LEU 154 H 0.29 0.41 -0.15 -0.55 8.37 8.38 2jt3A4 LEU 154 HA 0.16 0.03 0.42 -0.75 4.35 4.21 2jt3A4 LEU 154 HB2 0.13 0.13 0.22 -0.04 1.64 2.07 2jt3A4 LEU 154 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 2jt3A4 LEU 154 HG 0.08 -0.04 -0.01 -0.04 1.64 1.62 2jt3A4 LEU 154 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.06 2jt3A4 LEU 154 HD23 0.47 -0.03 -0.11 -0.04 0.89 1.18 2jt3A4 GLU 155 H 0.09 0.45 -0.06 -0.55 8.60 8.53 2jt3A4 GLU 155 HA 0.02 0.04 0.37 -0.75 4.29 3.97 2jt3A4 GLU 155 HB2 0.06 0.09 0.12 -0.04 2.09 2.32 2jt3A4 GLU 155 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 2jt3A4 GLU 155 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 2jt3A4 GLU 155 HG3 0.04 0.07 0.02 -0.04 2.34 2.43 2jt3A4 PHE 156 H 0.10 0.37 -0.35 -0.55 8.34 7.92 2jt3A4 PHE 156 HA -0.11 0.02 0.34 -0.75 4.62 4.12 2jt3A4 PHE 156 HB2 -0.16 0.07 0.16 -0.04 3.15 3.17 2jt3A4 PHE 156 HB3 -0.43 0.20 0.13 -0.04 3.06 2.92 2jt3A4 PHE 156 HD2 -0.58 0.03 0.03 -0.04 7.28 6.72 2jt3A4 PHE 156 HE2 -0.23 -0.01 -0.06 -0.04 7.38 7.04 2jt3A4 PHE 156 HZ -0.12 -0.03 -0.08 -0.04 7.32 7.04 2jt3A4 MET 157 H -0.21 0.34 -0.49 -0.55 8.47 7.57 2jt3A4 MET 157 HA -0.46 0.10 0.70 -0.75 4.52 4.11 2jt3A4 MET 157 HB2 -0.47 0.01 0.04 -0.04 2.15 1.69 2jt3A4 MET 157 HB3 -0.18 0.03 0.11 -0.04 2.03 1.96 2jt3A4 MET 157 HG2 -0.16 -0.03 0.09 -0.04 2.63 2.49 2jt3A4 MET 157 HG3 -0.35 0.02 0.04 -0.04 2.56 2.24 2jt3A4 MET 157 HE3 -0.07 -0.00 0.02 -0.04 2.10 2.00 2jt3A4 LYS 158 H -0.10 0.53 -0.61 -0.55 8.42 7.68 2jt3A4 LYS 158 HA -0.04 0.05 0.48 -0.75 4.32 4.05 2jt3A4 LYS 158 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.78 2jt3A4 LYS 158 HB3 -0.02 0.02 0.19 -0.04 1.79 1.95 2jt3A4 LYS 158 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2jt3A4 LYS 158 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.34 2jt3A4 LYS 158 HD2 -0.03 0.01 -0.36 -0.04 1.69 1.27 2jt3A4 LYS 158 HD3 -0.02 -0.07 -0.15 -0.04 1.68 1.41 2jt3A4 LYS 158 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2jt3A4 LYS 158 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2jt3A4 GLY 159 H -0.10 0.17 -0.29 -0.55 8.43 7.66 2jt3A4 GLY 159 HA2 -0.06 0.04 0.35 -0.51 4.01 3.83 2jt3A4 GLY 159 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 2jt3A4 VAL 160 H -0.09 0.23 -0.08 -0.55 8.24 7.75 2jt3A4 VAL 160 HA -0.06 0.12 0.76 -0.75 4.13 4.20 2jt3A4 VAL 160 HB -0.19 0.01 0.13 -0.04 2.12 2.03 2jt3A4 VAL 160 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 2jt3A4 VAL 160 HG23 -0.17 0.04 -0.14 -0.04 0.95 0.63 2jt3A4 GLU 161 H -0.04 0.18 -0.05 -0.55 8.60 8.15 2jt3A4 GLU 161 HA -0.03 0.09 0.17 -0.75 4.29 3.77 2jt3A4 GLU 161 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 2jt3A4 GLU 161 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 2jt3A4 GLU 161 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 2jt3A4 GLU 161 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31