============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 20 0.840 53.004 36.140 11.404 -99.200 -91.000 PHE 25 1.000 44.437 26.444 7.087 -99.200 -91.000 TRP 39 1.040 49.765 33.699 1.289 -99.200 -91.000 TRP6 39 1.020 49.059 35.586 2.558 -99.200 -91.000 TYR 56 0.840 51.746 23.045 1.988 -99.200 -91.000 TYR 62 0.840 54.739 23.606 -6.659 -99.200 -91.000 TYR 65 0.840 54.181 30.828 -8.936 -99.200 -91.000 TYR 66 0.840 54.701 41.087 -7.557 -99.200 -91.000 HIS 74 0.900 61.618 33.050 2.677 -99.200 -91.000 PHE 75 1.000 53.156 29.185 2.236 -99.200 -91.000 TYR 100 0.840 51.246 42.079 -0.086 -99.200 -91.000 HIS 116 0.900 42.935 46.377 2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j12B1 SER 19 HA 0.00 -0.16 0.16 -0.75 4.49 3.75 2j12B1 SER 19 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.92 2j12B1 SER 19 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 2j12B1 LEU 20 H 0.00 -0.05 0.11 -0.55 8.37 7.88 2j12B1 LEU 20 HA 0.04 0.30 0.57 -0.75 4.35 4.50 2j12B1 LEU 20 HB2 -0.00 -0.14 0.12 -0.04 1.64 1.58 2j12B1 LEU 20 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.48 2j12B1 LEU 20 HG 0.05 0.07 -0.11 -0.04 1.64 1.61 2j12B1 LEU 20 HD13 -0.08 -0.01 -0.36 -0.04 0.93 0.44 2j12B1 LEU 20 HD23 -0.05 0.02 -0.37 -0.04 0.89 0.44 2j12B1 SER 21 H 0.06 0.46 0.37 -0.55 8.46 8.80 2j12B1 SER 21 HA 0.01 0.10 0.73 -0.75 4.49 4.57 2j12B1 SER 21 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2j12B1 SER 21 HB3 0.01 0.14 -0.15 -0.04 3.93 3.89 2j12B1 ILE 22 H 0.01 0.25 0.15 -0.55 8.25 8.12 2j12B1 ILE 22 HA 0.08 0.24 0.94 -0.75 4.18 4.69 2j12B1 ILE 22 HB -0.02 0.01 -0.11 -0.04 1.89 1.74 2j12B1 ILE 22 HG12 0.06 0.01 -0.35 -0.04 1.49 1.16 2j12B1 ILE 22 HG13 0.00 -0.11 -0.57 -0.04 1.21 0.49 2j12B1 ILE 22 HG23 0.01 0.05 -0.31 -0.04 0.93 0.63 2j12B1 ILE 22 HD13 -0.12 -0.01 -0.40 -0.04 0.88 0.31 2j12B1 THR 23 H 0.04 0.62 0.23 -0.55 8.28 8.62 2j12B1 THR 23 HA 0.02 0.01 0.49 -0.75 4.39 4.16 2j12B1 THR 23 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 2j12B1 THR 23 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 2j12B1 THR 24 H 0.02 0.08 0.19 -0.55 8.28 8.02 2j12B1 THR 24 HA 0.01 0.00 0.40 -0.75 4.39 4.05 2j12B1 THR 24 HB 0.03 0.10 0.16 -0.04 4.32 4.56 2j12B1 THR 24 HG23 0.02 0.03 0.05 -0.04 1.22 1.28 2j12B1 PRO 25 HA -0.03 0.06 0.30 -0.51 4.44 4.26 2j12B1 PRO 25 HB2 -0.02 0.00 0.11 -0.04 2.28 2.33 2j12B1 PRO 25 HB3 -0.02 0.05 0.17 -0.04 2.02 2.19 2j12B1 PRO 25 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2j12B1 PRO 25 HG3 -0.00 0.04 0.13 -0.04 2.03 2.16 2j12B1 PRO 25 HD2 0.01 0.01 0.25 -0.04 3.68 3.91 2j12B1 PRO 25 HD3 0.00 0.28 0.21 -0.04 3.65 4.10 2j12B1 GLU 26 H 0.00 0.11 -0.18 -0.55 8.60 7.99 2j12B1 GLU 26 HA -0.05 0.34 0.73 -0.75 4.29 4.56 2j12B1 GLU 26 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2j12B1 GLU 26 HB3 0.04 -0.05 0.10 -0.04 1.99 2.03 2j12B1 GLU 26 HG2 0.10 -0.02 -0.20 -0.04 2.34 2.17 2j12B1 GLU 26 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2j12B1 GLU 27 H -0.08 0.54 0.34 -0.55 8.60 8.85 2j12B1 GLU 27 HA 0.04 0.11 0.97 -0.75 4.29 4.65 2j12B1 GLU 27 HB2 0.02 0.19 -0.15 -0.04 2.09 2.11 2j12B1 GLU 27 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2j12B1 GLU 27 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.05 2j12B1 GLU 27 HG3 0.04 -0.03 0.11 -0.04 2.34 2.41 2j12B1 MET 28 H 0.06 0.19 0.22 -0.55 8.47 8.39 2j12B1 MET 28 HA 0.13 0.00 0.93 -0.75 4.52 4.82 2j12B1 MET 28 HB2 0.10 -0.02 0.10 -0.04 2.15 2.29 2j12B1 MET 28 HB3 0.06 -0.02 0.18 -0.04 2.03 2.21 2j12B1 MET 28 HG2 0.05 -0.05 -0.17 -0.04 2.63 2.42 2j12B1 MET 28 HG3 0.09 0.00 0.01 -0.04 2.56 2.62 2j12B1 MET 28 HE3 0.12 -0.00 0.00 -0.04 2.10 2.17 2j12B1 ILE 29 H 0.06 0.76 0.34 -0.55 8.25 8.87 2j12B1 ILE 29 HA 0.03 0.15 0.93 -0.75 4.18 4.54 2j12B1 ILE 29 HB 0.00 -0.03 0.03 -0.04 1.89 1.86 2j12B1 ILE 29 HG12 0.04 0.06 -0.02 -0.04 1.49 1.52 2j12B1 ILE 29 HG13 0.03 -0.12 -0.53 -0.04 1.21 0.55 2j12B1 ILE 29 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2j12B1 ILE 29 HD13 0.00 0.04 -0.01 -0.04 0.88 0.88 2j12B1 GLU 30 H 0.03 0.22 0.19 -0.55 8.60 8.48 2j12B1 GLU 30 HA 0.02 0.36 1.08 -0.75 4.29 5.00 2j12B1 GLU 30 HB2 0.02 0.02 0.03 -0.04 2.09 2.11 2j12B1 GLU 30 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 2j12B1 GLU 30 HG2 0.02 -0.02 0.03 -0.04 2.34 2.34 2j12B1 GLU 30 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 2j12B1 LYS 31 H 0.01 0.67 0.35 -0.55 8.42 8.90 2j12B1 LYS 31 HA 0.01 0.12 0.62 -0.75 4.32 4.31 2j12B1 LYS 31 HB2 -0.00 -0.00 -0.13 -0.04 1.87 1.70 2j12B1 LYS 31 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 2j12B1 LYS 31 HG2 0.01 0.01 -0.47 -0.04 1.46 0.96 2j12B1 LYS 31 HG3 0.00 -0.06 -0.12 -0.04 1.46 1.24 2j12B1 LYS 31 HD2 0.01 0.02 0.23 -0.04 1.69 1.91 2j12B1 LYS 31 HD3 0.02 -0.01 0.08 -0.04 1.68 1.73 2j12B1 LYS 31 HE2 0.01 0.26 0.00 -0.04 2.99 3.22 2j12B1 LYS 31 HE3 0.00 -0.09 0.02 -0.04 2.99 2.88 2j12B1 ALA 32 H 0.01 0.14 0.11 -0.55 8.40 8.11 2j12B1 ALA 32 HA 0.01 0.09 0.78 -0.75 4.34 4.46 2j12B1 ALA 32 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2j12B1 LYS 33 H 0.01 0.70 0.10 -0.55 8.42 8.68 2j12B1 LYS 33 HA 0.01 0.03 0.30 -0.75 4.32 3.91 2j12B1 LYS 33 HB2 0.01 -0.05 0.03 -0.04 1.87 1.83 2j12B1 LYS 33 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 2j12B1 LYS 33 HG2 0.01 0.06 -0.17 -0.04 1.46 1.32 2j12B1 LYS 33 HG3 0.01 0.03 0.09 -0.04 1.46 1.54 2j12B1 LYS 33 HD2 0.01 -0.08 0.03 -0.04 1.69 1.60 2j12B1 LYS 33 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2j12B1 LYS 33 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 2j12B1 LYS 33 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2j12B1 GLY 34 H 0.01 0.61 0.20 -0.55 8.43 8.70 2j12B1 GLY 34 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 2j12B1 GLY 34 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 2j12B1 GLU 35 H 0.00 0.46 -0.41 -0.55 8.60 8.11 2j12B1 GLU 35 HA 0.00 0.12 0.61 -0.75 4.29 4.27 2j12B1 GLU 35 HB2 0.00 0.09 0.01 -0.04 2.09 2.16 2j12B1 GLU 35 HB3 0.00 -0.04 0.14 -0.04 1.99 2.04 2j12B1 GLU 35 HG2 0.00 0.00 -0.02 -0.04 2.34 2.29 2j12B1 GLU 35 HG3 0.00 0.12 -0.15 -0.04 2.34 2.27 2j12B1 THR 36 H 0.00 0.17 0.16 -0.55 8.28 8.06 2j12B1 THR 36 HA -0.00 0.33 1.00 -0.75 4.39 4.96 2j12B1 THR 36 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2j12B1 THR 36 HG23 0.02 0.01 -0.31 -0.04 1.22 0.90 2j12B1 ALA 37 H -0.03 0.56 0.21 -0.55 8.40 8.59 2j12B1 ALA 37 HA 0.00 0.10 0.72 -0.75 4.34 4.41 2j12B1 ALA 37 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.23 2j12B1 TYR 38 H 0.10 0.20 0.12 -0.55 8.29 8.17 2j12B1 TYR 38 HA -0.07 0.18 0.88 -0.75 4.56 4.80 2j12B1 TYR 38 HB2 -0.03 0.01 -0.02 -0.04 3.06 2.98 2j12B1 TYR 38 HB3 -0.02 -0.01 0.14 -0.04 2.98 3.05 2j12B1 TYR 38 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 2j12B1 TYR 38 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 2j12B1 LEU 39 H -0.43 0.83 0.21 -0.55 8.37 8.44 2j12B1 LEU 39 HA -0.13 0.19 0.74 -0.75 4.35 4.39 2j12B1 LEU 39 HB2 -0.59 -0.06 0.11 -0.04 1.64 1.06 2j12B1 LEU 39 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.45 2j12B1 LEU 39 HG -0.37 0.01 -0.29 -0.04 1.64 0.95 2j12B1 LEU 39 HD13 -0.67 -0.00 -0.15 -0.04 0.93 0.06 2j12B1 LEU 39 HD23 -0.23 0.02 -0.29 -0.04 0.89 0.35 2j12B1 PRO 40 HA -0.19 -0.07 0.37 -0.51 4.44 4.03 2j12B1 PRO 40 HB2 0.06 0.09 -0.04 -0.04 2.28 2.35 2j12B1 PRO 40 HB3 0.11 -0.02 0.00 -0.04 2.02 2.06 2j12B1 PRO 40 HG2 0.09 0.05 0.03 -0.04 2.03 2.16 2j12B1 PRO 40 HG3 0.16 0.02 -0.06 -0.04 2.03 2.12 2j12B1 PRO 40 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 2j12B1 PRO 40 HD3 -0.03 0.40 0.25 -0.04 3.65 4.23 2j12B1 CYS 41 H 0.14 0.02 -0.05 -0.55 8.50 8.06 2j12B1 CYS 41 HA 0.08 0.25 0.42 -0.75 4.58 4.58 2j12B1 CYS 41 HB2 0.27 0.13 -0.30 -0.04 2.97 3.02 2j12B1 CYS 41 HB3 0.35 -0.11 -0.24 -0.04 2.97 2.92 2j12B1 LYS 42 H 0.08 0.27 -0.02 -0.55 8.42 8.20 2j12B1 LYS 42 HA 0.02 0.23 0.97 -0.75 4.32 4.78 2j12B1 LYS 42 HB2 0.04 -0.02 0.15 -0.04 1.87 1.99 2j12B1 LYS 42 HB3 -0.02 0.13 0.08 -0.04 1.79 1.94 2j12B1 LYS 42 HG2 0.02 0.06 0.05 -0.04 1.46 1.56 2j12B1 LYS 42 HG3 0.09 -0.23 -0.11 -0.04 1.46 1.16 2j12B1 LYS 42 HD2 0.08 0.02 -0.02 -0.04 1.69 1.73 2j12B1 LYS 42 HD3 0.04 0.06 -0.02 -0.04 1.68 1.72 2j12B1 LYS 42 HE2 0.21 -0.11 -0.06 -0.04 2.99 2.98 2j12B1 LYS 42 HE3 0.18 0.05 -0.05 -0.04 2.99 3.12 2j12B1 PHE 43 H -0.35 0.48 0.26 -0.55 8.34 8.17 2j12B1 PHE 43 HA -0.02 0.25 1.15 -0.75 4.62 5.25 2j12B1 PHE 43 HB2 -0.03 0.07 -0.09 -0.04 3.15 3.06 2j12B1 PHE 43 HB3 -0.04 -0.06 -0.27 -0.04 3.06 2.66 2j12B1 PHE 43 HD2 -0.02 0.05 -0.30 -0.04 7.28 6.97 2j12B1 PHE 43 HE2 -0.05 0.02 -0.19 -0.04 7.38 7.12 2j12B1 PHE 43 HZ -0.08 0.02 -0.11 -0.04 7.32 7.11 2j12B1 THR 44 H 0.14 0.71 0.32 -0.55 8.28 8.90 2j12B1 THR 44 HA -0.01 0.13 0.90 -0.75 4.39 4.66 2j12B1 THR 44 HB 0.04 -0.01 0.13 -0.04 4.32 4.43 2j12B1 THR 44 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 2j12B1 LEU 45 H 0.07 0.16 0.10 -0.55 8.37 8.15 2j12B1 LEU 45 HA 0.09 0.01 0.64 -0.75 4.35 4.34 2j12B1 LEU 45 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 2j12B1 LEU 45 HB3 0.07 0.11 0.05 -0.04 1.64 1.83 2j12B1 LEU 45 HG 0.27 -0.03 -0.09 -0.04 1.64 1.74 2j12B1 LEU 45 HD13 0.13 0.04 -0.01 -0.04 0.93 1.04 2j12B1 LEU 45 HD23 0.15 -0.00 -0.12 -0.04 0.89 0.87 2j12B1 SER 46 H 0.03 0.04 0.13 -0.55 8.46 8.12 2j12B1 SER 46 HA 0.02 0.29 0.80 -0.75 4.49 4.85 2j12B1 SER 46 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 2j12B1 SER 46 HB3 0.01 0.20 -0.16 -0.04 3.93 3.95 2j12B1 PRO 47 HA 0.01 0.11 0.33 -0.51 4.44 4.39 2j12B1 PRO 47 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 2j12B1 PRO 47 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2j12B1 PRO 47 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2j12B1 PRO 47 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2j12B1 PRO 47 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2j12B1 PRO 47 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2j12B1 GLU 48 H 0.01 0.06 -0.33 -0.55 8.60 7.79 2j12B1 GLU 48 HA 0.00 0.12 0.41 -0.75 4.29 4.08 2j12B1 GLU 48 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 2j12B1 GLU 48 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2j12B1 GLU 48 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.22 2j12B1 GLU 48 HG3 0.00 -0.00 -0.23 -0.04 2.34 2.07 2j12B1 ASP 49 H 0.01 0.47 -0.40 -0.55 8.40 7.94 2j12B1 ASP 49 HA 0.00 0.08 0.26 -0.75 4.63 4.22 2j12B1 ASP 49 HB2 0.03 0.10 0.23 -0.04 2.71 3.02 2j12B1 ASP 49 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 2j12B1 GLN 50 H 0.00 0.41 0.39 -0.55 8.47 8.73 2j12B1 GLN 50 HA 0.02 0.21 0.84 -0.75 4.36 4.67 2j12B1 GLN 50 HB2 0.01 0.00 0.10 -0.04 2.15 2.21 2j12B1 GLN 50 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 2j12B1 GLN 50 HG2 0.01 0.00 -0.06 -0.04 2.40 2.31 2j12B1 GLN 50 HG3 0.01 0.03 -0.49 -0.04 2.39 1.90 2j12B1 GLN 50 HE21 0.00 -0.10 -0.00 -0.04 6.97 6.83 2j12B1 GLN 50 HE22 0.01 0.26 0.03 -0.04 7.69 7.95 2j12B1 GLY 51 H 0.00 0.38 -0.14 -0.55 8.43 8.12 2j12B1 GLY 51 HA2 0.00 0.08 0.49 -0.51 4.01 4.07 2j12B1 GLY 51 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2j12B1 PRO 52 HA 0.02 0.09 0.58 -0.51 4.44 4.62 2j12B1 PRO 52 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2j12B1 PRO 52 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2j12B1 PRO 52 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2j12B1 PRO 52 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2j12B1 PRO 52 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 2j12B1 PRO 52 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 2j12B1 LEU 53 H 0.05 0.09 0.20 -0.55 8.37 8.15 2j12B1 LEU 53 HA -0.02 0.28 0.67 -0.75 4.35 4.53 2j12B1 LEU 53 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 2j12B1 LEU 53 HB3 0.13 -0.13 0.12 -0.04 1.64 1.72 2j12B1 LEU 53 HG 0.01 -0.01 -0.25 -0.04 1.64 1.34 2j12B1 LEU 53 HD13 -0.23 0.06 -0.06 -0.04 0.93 0.67 2j12B1 LEU 53 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2j12B1 ASP 54 H -0.06 0.64 0.38 -0.55 8.40 8.82 2j12B1 ASP 54 HA 0.06 0.18 0.97 -0.75 4.63 5.09 2j12B1 ASP 54 HB2 -0.01 0.02 -0.14 -0.04 2.71 2.55 2j12B1 ASP 54 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.73 2j12B1 ILE 55 H 0.13 0.71 0.41 -0.55 8.25 8.95 2j12B1 ILE 55 HA -0.07 0.38 1.21 -0.75 4.18 4.95 2j12B1 ILE 55 HB 0.23 -0.16 0.18 -0.04 1.89 2.10 2j12B1 ILE 55 HG12 0.00 -0.04 -0.14 -0.04 1.49 1.28 2j12B1 ILE 55 HG13 -0.13 -0.03 -0.07 -0.04 1.21 0.95 2j12B1 ILE 55 HG23 0.23 0.01 -0.11 -0.04 0.93 1.02 2j12B1 ILE 55 HD13 -0.30 0.04 -0.12 -0.04 0.88 0.46 2j12B1 GLU 56 H -0.09 0.66 0.38 -0.55 8.60 9.01 2j12B1 GLU 56 HA 0.11 0.20 1.07 -0.75 4.29 4.92 2j12B1 GLU 56 HB2 -0.03 -0.00 -0.07 -0.04 2.09 1.95 2j12B1 GLU 56 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.95 2j12B1 GLU 56 HG2 -0.04 0.01 -0.34 -0.04 2.34 1.93 2j12B1 GLU 56 HG3 -0.06 0.01 0.03 -0.04 2.34 2.28 2j12B1 TRP 57 H 0.28 0.60 0.40 -0.55 7.97 8.70 2j12B1 TRP 57 HA -0.02 0.46 1.24 -0.75 4.62 5.55 2j12B1 TRP 57 HB2 -0.06 -0.08 0.20 -0.04 3.23 3.25 2j12B1 TRP 57 HB3 -0.02 0.03 0.02 -0.04 3.23 3.21 2j12B1 TRP 57 HD1 0.09 -0.05 -0.18 -0.04 7.22 7.04 2j12B1 TRP 57 HE1 0.23 0.43 -0.02 -0.04 10.20 10.80 2j12B1 TRP 57 HE3 0.05 0.04 -0.15 -0.04 7.59 7.48 2j12B1 TRP 57 HZ2 -0.01 -0.03 -0.23 -0.04 7.44 7.12 2j12B1 TRP 57 HZ3 -0.00 -0.01 -0.26 -0.04 7.13 6.81 2j12B1 TRP 57 HH2 -0.07 0.07 -0.38 -0.04 7.19 6.76 2j12B1 LEU 58 H 0.13 0.62 0.43 -0.55 8.37 9.01 2j12B1 LEU 58 HA -0.03 0.15 1.02 -0.75 4.35 4.73 2j12B1 LEU 58 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.49 2j12B1 LEU 58 HB3 -0.07 0.07 -0.03 -0.04 1.64 1.57 2j12B1 LEU 58 HG -0.05 0.00 -0.39 -0.04 1.64 1.16 2j12B1 LEU 58 HD13 -0.07 0.01 -0.21 -0.04 0.93 0.62 2j12B1 LEU 58 HD23 -0.06 -0.00 -0.24 -0.04 0.89 0.55 2j12B1 ILE 59 H -0.22 0.62 0.35 -0.55 8.25 8.46 2j12B1 ILE 59 HA -0.34 0.26 0.95 -0.75 4.18 4.28 2j12B1 ILE 59 HB -0.59 -0.03 -0.07 -0.04 1.89 1.16 2j12B1 ILE 59 HG12 -0.40 0.04 -0.41 -0.04 1.49 0.67 2j12B1 ILE 59 HG13 -0.79 0.00 -0.06 -0.04 1.21 0.33 2j12B1 ILE 59 HG23 -0.98 0.00 -0.07 -0.04 0.93 -0.16 2j12B1 ILE 59 HD13 -0.46 0.00 -0.15 -0.04 0.88 0.23 2j12B1 SER 60 H -0.21 0.58 0.25 -0.55 8.46 8.53 2j12B1 SER 60 HA -0.09 0.13 0.89 -0.75 4.49 4.66 2j12B1 SER 60 HB2 -0.06 -0.09 0.23 -0.04 3.95 3.99 2j12B1 SER 60 HB3 -0.04 0.12 0.05 -0.04 3.93 4.01 2j12B1 PRO 61 HA 0.01 0.01 0.40 -0.51 4.44 4.34 2j12B1 PRO 61 HB2 0.02 0.15 -0.00 -0.04 2.28 2.42 2j12B1 PRO 61 HB3 0.08 -0.09 0.10 -0.04 2.02 2.07 2j12B1 PRO 61 HG2 0.03 0.14 -0.04 -0.04 2.03 2.13 2j12B1 PRO 61 HG3 0.06 -0.06 0.02 -0.04 2.03 2.01 2j12B1 PRO 61 HD2 -0.03 0.25 -0.03 -0.04 3.68 3.83 2j12B1 PRO 61 HD3 -0.08 0.17 0.22 -0.04 3.65 3.92 2j12B1 ALA 62 H 0.04 0.11 0.17 -0.55 8.40 8.17 2j12B1 ALA 62 HA 0.01 0.12 0.49 -0.75 4.34 4.21 2j12B1 ALA 62 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2j12B1 ASP 63 H 0.03 0.03 -0.17 -0.55 8.40 7.74 2j12B1 ASP 63 HA 0.01 0.04 0.62 -0.75 4.63 4.55 2j12B1 ASP 63 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2j12B1 ASP 63 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 2j12B1 ASN 64 H 0.01 0.18 0.18 -0.55 8.53 8.35 2j12B1 ASN 64 HA 0.00 0.23 0.34 -0.75 4.76 4.58 2j12B1 ASN 64 HB2 0.00 -0.06 0.10 -0.04 2.88 2.88 2j12B1 ASN 64 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 2j12B1 ASN 64 HD21 0.00 -0.00 0.06 -0.04 7.03 7.04 2j12B1 ASN 64 HD22 0.00 -0.06 0.08 -0.04 7.74 7.72 2j12B1 GLN 65 H 0.01 -0.02 -0.42 -0.55 8.47 7.49 2j12B1 GLN 65 HA 0.00 0.17 0.66 -0.75 4.36 4.44 2j12B1 GLN 65 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.06 2j12B1 GLN 65 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2j12B1 GLN 65 HG2 0.00 -0.07 -0.03 -0.04 2.40 2.27 2j12B1 GLN 65 HG3 0.00 0.01 -0.00 -0.04 2.39 2.35 2j12B1 GLN 65 HE21 0.00 0.04 -0.10 -0.04 6.97 6.86 2j12B1 GLN 65 HE22 0.00 -0.05 -0.11 -0.04 7.69 7.49 2j12B1 LYS 66 H 0.01 0.49 -0.35 -0.55 8.42 8.01 2j12B1 LYS 66 HA 0.01 0.06 0.83 -0.75 4.32 4.47 2j12B1 LYS 66 HB2 0.02 -0.13 -0.01 -0.04 1.87 1.71 2j12B1 LYS 66 HB3 0.02 0.12 0.10 -0.04 1.79 1.99 2j12B1 LYS 66 HG2 0.03 0.30 -0.06 -0.04 1.46 1.69 2j12B1 LYS 66 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 2j12B1 LYS 66 HD2 0.03 -0.06 0.01 -0.04 1.69 1.64 2j12B1 LYS 66 HD3 0.06 -0.06 0.02 -0.04 1.68 1.66 2j12B1 LYS 66 HE2 0.07 -0.06 0.01 -0.04 2.99 2.96 2j12B1 LYS 66 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 2j12B1 VAL 67 H 0.01 0.05 0.12 -0.55 8.24 7.87 2j12B1 VAL 67 HA -0.01 0.08 0.51 -0.75 4.13 3.96 2j12B1 VAL 67 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 2j12B1 VAL 67 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.97 2j12B1 VAL 67 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2j12B1 ASP 68 H -0.02 0.02 0.16 -0.55 8.40 8.01 2j12B1 ASP 68 HA -0.06 0.20 0.63 -0.75 4.63 4.64 2j12B1 ASP 68 HB2 -0.04 -0.08 0.04 -0.04 2.71 2.59 2j12B1 ASP 68 HB3 -0.07 -0.00 -0.05 -0.04 2.70 2.54 2j12B1 GLN 69 H -0.12 0.61 0.40 -0.55 8.47 8.81 2j12B1 GLN 69 HA 0.01 0.14 0.92 -0.75 4.36 4.67 2j12B1 GLN 69 HB2 -0.20 -0.05 0.10 -0.04 2.15 1.97 2j12B1 GLN 69 HB3 0.17 -0.00 0.08 -0.04 2.02 2.23 2j12B1 GLN 69 HG2 0.04 0.15 -0.08 -0.04 2.40 2.47 2j12B1 GLN 69 HG3 0.29 -0.08 0.01 -0.04 2.39 2.56 2j12B1 GLN 69 HE21 0.04 -0.11 -0.07 -0.04 6.97 6.79 2j12B1 GLN 69 HE22 0.03 0.53 -0.24 -0.04 7.69 7.98 2j12B1 VAL 70 H -0.01 0.14 0.15 -0.55 8.24 7.98 2j12B1 VAL 70 HA -0.10 0.15 0.67 -0.75 4.13 4.10 2j12B1 VAL 70 HB -0.26 -0.03 0.07 -0.04 2.12 1.86 2j12B1 VAL 70 HG13 -0.70 0.01 -0.18 -0.04 0.97 0.06 2j12B1 VAL 70 HG23 -0.16 0.01 0.00 -0.04 0.95 0.77 2j12B1 ILE 71 H -0.01 0.74 0.40 -0.55 8.25 8.83 2j12B1 ILE 71 HA 0.11 0.06 0.94 -0.75 4.18 4.53 2j12B1 ILE 71 HB 0.09 -0.00 -0.02 -0.04 1.89 1.92 2j12B1 ILE 71 HG12 -0.11 0.00 -0.14 -0.04 1.49 1.20 2j12B1 ILE 71 HG13 -0.08 -0.02 -0.25 -0.04 1.21 0.82 2j12B1 ILE 71 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 2j12B1 ILE 71 HD13 0.09 0.01 -0.28 -0.04 0.88 0.66 2j12B1 ILE 72 H 0.08 0.32 0.32 -0.55 8.25 8.41 2j12B1 ILE 72 HA 0.20 0.23 0.79 -0.75 4.18 4.64 2j12B1 ILE 72 HB -0.09 0.11 -0.27 -0.04 1.89 1.60 2j12B1 ILE 72 HG12 0.08 0.02 -0.11 -0.04 1.49 1.43 2j12B1 ILE 72 HG13 0.12 0.07 0.03 -0.04 1.21 1.39 2j12B1 ILE 72 HG23 -0.34 -0.03 -0.18 -0.04 0.93 0.35 2j12B1 ILE 72 HD13 -0.32 0.01 -0.14 -0.04 0.88 0.38 2j12B1 LEU 73 H 0.34 0.61 0.40 -0.55 8.37 9.17 2j12B1 LEU 73 HA 0.32 0.30 1.11 -0.75 4.35 5.32 2j12B1 LEU 73 HB2 0.36 -0.12 0.10 -0.04 1.64 1.94 2j12B1 LEU 73 HB3 0.16 0.07 0.06 -0.04 1.64 1.89 2j12B1 LEU 73 HG -0.09 -0.05 -0.19 -0.04 1.64 1.26 2j12B1 LEU 73 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2j12B1 LEU 73 HD23 -0.08 0.04 -0.02 -0.04 0.89 0.79 2j12B1 TYR 74 H 0.37 0.64 0.35 -0.55 8.29 9.10 2j12B1 TYR 74 HA 0.16 0.29 0.75 -0.75 4.56 5.01 2j12B1 TYR 74 HB2 -0.46 0.02 0.02 -0.04 3.06 2.60 2j12B1 TYR 74 HB3 -0.09 -0.06 0.17 -0.04 2.98 2.96 2j12B1 TYR 74 HD2 -0.14 0.02 -0.21 -0.04 7.15 6.79 2j12B1 TYR 74 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.68 2j12B1 SER 75 H -0.13 0.71 0.23 -0.55 8.46 8.73 2j12B1 SER 75 HA 0.02 0.21 0.90 -0.75 4.49 4.86 2j12B1 SER 75 HB2 0.04 0.06 -0.16 -0.04 3.95 3.86 2j12B1 SER 75 HB3 0.10 -0.01 -0.03 -0.04 3.93 3.95 2j12B1 GLY 76 H -0.01 0.28 0.18 -0.55 8.43 8.34 2j12B1 GLY 76 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 2j12B1 GLY 76 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 2j12B1 ASP 77 H -0.23 0.09 -0.23 -0.55 8.40 7.49 2j12B1 ASP 77 HA -0.54 -0.03 0.18 -0.75 4.63 3.50 2j12B1 ASP 77 HB2 -0.04 0.17 -0.13 -0.04 2.71 2.68 2j12B1 ASP 77 HB3 0.00 0.00 0.19 -0.04 2.70 2.86 2j12B1 LYS 78 H -0.39 0.33 -0.42 -0.55 8.42 7.39 2j12B1 LYS 78 HA -0.20 0.00 0.87 -0.75 4.32 4.23 2j12B1 LYS 78 HB2 -0.14 0.00 -0.00 -0.04 1.87 1.68 2j12B1 LYS 78 HB3 -0.35 0.00 0.03 -0.04 1.79 1.44 2j12B1 LYS 78 HG2 -0.10 0.04 -0.11 -0.04 1.46 1.25 2j12B1 LYS 78 HG3 -0.06 0.19 -0.10 -0.04 1.46 1.45 2j12B1 LYS 78 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.43 2j12B1 LYS 78 HD3 -0.96 0.01 -0.12 -0.04 1.68 0.57 2j12B1 LYS 78 HE2 -0.37 0.06 0.03 -0.04 2.99 2.66 2j12B1 LYS 78 HE3 -0.15 -0.01 0.03 -0.04 2.99 2.81 2j12B1 ILE 79 H -0.14 0.22 0.17 -0.55 8.25 7.96 2j12B1 ILE 79 HA 0.19 0.34 1.00 -0.75 4.18 4.96 2j12B1 ILE 79 HB 0.10 -0.01 0.16 -0.04 1.89 2.10 2j12B1 ILE 79 HG12 0.44 0.05 -0.01 -0.04 1.49 1.93 2j12B1 ILE 79 HG13 0.18 -0.11 -0.12 -0.04 1.21 1.12 2j12B1 ILE 79 HG23 0.32 0.01 -0.11 -0.04 0.93 1.11 2j12B1 ILE 79 HD13 0.29 0.00 0.00 -0.04 0.88 1.13 2j12B1 TYR 80 H 0.39 0.57 0.29 -0.55 8.29 8.99 2j12B1 TYR 80 HA 0.11 0.14 0.91 -0.75 4.56 4.96 2j12B1 TYR 80 HB2 0.27 -0.03 0.14 -0.04 3.06 3.39 2j12B1 TYR 80 HB3 0.26 -0.02 0.01 -0.04 2.98 3.20 2j12B1 TYR 80 HD2 0.07 -0.01 -0.10 -0.04 7.15 7.07 2j12B1 TYR 80 HE2 -0.00 0.10 -0.06 -0.04 6.85 6.84 2j12B1 ASP 81 H 0.12 0.17 0.12 -0.55 8.40 8.27 2j12B1 ASP 81 HA 0.30 0.29 1.05 -0.75 4.63 5.51 2j12B1 ASP 81 HB2 0.03 0.06 0.23 -0.04 2.71 2.98 2j12B1 ASP 81 HB3 0.09 0.01 -0.08 -0.04 2.70 2.68 2j12B1 ASP 82 H -0.12 0.05 -0.03 -0.55 8.40 7.76 2j12B1 ASP 82 HA -0.08 0.00 0.61 -0.75 4.63 4.40 2j12B1 ASP 82 HB2 -0.09 0.00 0.10 -0.04 2.71 2.68 2j12B1 ASP 82 HB3 -0.26 0.00 0.19 -0.04 2.70 2.59 2j12B1 TYR 83 H 0.08 0.44 -0.24 -0.55 8.29 8.03 2j12B1 TYR 83 HA 0.06 0.17 0.82 -0.75 4.56 4.85 2j12B1 TYR 83 HB2 0.08 0.20 -0.19 -0.04 3.06 3.10 2j12B1 TYR 83 HB3 0.09 0.13 0.01 -0.04 2.98 3.17 2j12B1 TYR 83 HD2 0.07 0.08 -0.28 -0.04 7.15 6.98 2j12B1 TYR 83 HE2 0.09 -0.01 -0.21 -0.04 6.85 6.68 2j12B1 TYR 84 H 0.36 0.50 0.21 -0.55 8.29 8.81 2j12B1 TYR 84 HA 0.05 0.05 0.39 -0.75 4.56 4.30 2j12B1 TYR 84 HB2 0.05 0.29 0.15 -0.04 3.06 3.51 2j12B1 TYR 84 HB3 0.04 -0.08 0.16 -0.04 2.98 3.06 2j12B1 TYR 84 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.09 2j12B1 TYR 84 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.79 2j12B1 PRO 85 HA -0.06 0.09 0.46 -0.51 4.44 4.42 2j12B1 PRO 85 HB2 -0.16 -0.02 0.09 -0.04 2.28 2.15 2j12B1 PRO 85 HB3 -0.08 0.04 0.11 -0.04 2.02 2.06 2j12B1 PRO 85 HG2 -0.07 0.01 0.10 -0.04 2.03 2.03 2j12B1 PRO 85 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 2j12B1 PRO 85 HD2 -0.22 0.03 0.21 -0.04 3.68 3.66 2j12B1 PRO 85 HD3 0.01 0.17 0.12 -0.04 3.65 3.92 2j12B1 ASP 86 H -0.58 0.10 -0.16 -0.55 8.40 7.21 2j12B1 ASP 86 HA -0.12 0.10 0.36 -0.75 4.63 4.22 2j12B1 ASP 86 HB2 -0.53 -0.02 0.01 -0.04 2.71 2.13 2j12B1 ASP 86 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.63 2j12B1 LEU 87 H 0.02 0.30 -0.42 -0.55 8.37 7.72 2j12B1 LEU 87 HA 0.05 0.21 0.82 -0.75 4.35 4.68 2j12B1 LEU 87 HB2 0.26 0.06 0.00 -0.04 1.64 1.92 2j12B1 LEU 87 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 2j12B1 LEU 87 HG 0.34 -0.06 -0.26 -0.04 1.64 1.62 2j12B1 LEU 87 HD13 0.18 -0.00 -0.11 -0.04 0.93 0.96 2j12B1 LEU 87 HD23 0.10 0.03 -0.09 -0.04 0.89 0.89 2j12B1 LYS 88 H -0.01 0.31 -0.13 -0.55 8.42 8.05 2j12B1 LYS 88 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2j12B1 LYS 88 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 2j12B1 LYS 88 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 2j12B1 LYS 88 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2j12B1 LYS 88 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.29 2j12B1 LYS 88 HD2 -0.01 -0.06 0.13 -0.04 1.69 1.71 2j12B1 LYS 88 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 2j12B1 LYS 88 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2j12B1 LYS 88 HE3 -0.01 -0.07 -0.12 -0.04 2.99 2.74 2j12B1 GLY 89 H -0.05 0.13 0.23 -0.55 8.43 8.19 2j12B1 GLY 89 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 2j12B1 GLY 89 HA3 0.01 0.11 0.49 -0.51 4.01 4.11 2j12B1 ARG 90 H -0.07 0.64 -0.28 -0.55 8.46 8.19 2j12B1 ARG 90 HA 0.03 0.12 0.73 -0.75 4.34 4.46 2j12B1 ARG 90 HB2 -0.02 0.11 0.02 -0.04 1.90 1.97 2j12B1 ARG 90 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.77 2j12B1 ARG 90 HG2 0.01 -0.06 -0.20 -0.04 1.67 1.38 2j12B1 ARG 90 HG3 -0.00 0.16 -0.21 -0.04 1.67 1.58 2j12B1 ARG 90 HD2 0.01 0.21 -0.05 -0.04 3.22 3.35 2j12B1 ARG 90 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 2j12B1 VAL 91 H -0.30 0.10 0.02 -0.55 8.24 7.51 2j12B1 VAL 91 HA -0.23 0.48 1.13 -0.75 4.13 4.76 2j12B1 VAL 91 HB -0.21 -0.03 0.04 -0.04 2.12 1.88 2j12B1 VAL 91 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.32 2j12B1 VAL 91 HG23 -0.10 0.02 -0.12 -0.04 0.95 0.71 2j12B1 HIS 92 H -0.17 0.47 0.27 -0.55 8.41 8.43 2j12B1 HIS 92 HA -0.10 0.09 0.77 -0.75 4.63 4.63 2j12B1 HIS 92 HB2 -0.02 -0.05 -0.10 -0.04 3.26 3.04 2j12B1 HIS 92 HB3 0.02 0.10 -0.02 -0.04 3.20 3.26 2j12B1 HIS 92 HD2 0.02 -0.05 -0.02 -0.04 6.97 6.87 2j12B1 HIS 92 HE1 -0.01 0.20 -0.14 -0.04 7.75 7.75 2j12B1 PHE 93 H 0.12 0.10 0.10 -0.55 8.34 8.10 2j12B1 PHE 93 HA 0.01 0.27 0.80 -0.75 4.62 4.93 2j12B1 PHE 93 HB2 0.10 -0.02 0.10 -0.04 3.15 3.29 2j12B1 PHE 93 HB3 0.07 -0.03 -0.00 -0.04 3.06 3.06 2j12B1 PHE 93 HD2 0.15 0.10 -0.10 -0.04 7.28 7.39 2j12B1 PHE 93 HE2 0.37 0.14 -0.21 -0.04 7.38 7.64 2j12B1 PHE 93 HZ 0.34 -0.04 -0.35 -0.04 7.32 7.23 2j12B1 THR 94 H 0.21 0.46 0.12 -0.55 8.28 8.52 2j12B1 THR 94 HA 0.13 0.18 0.45 -0.75 4.39 4.40 2j12B1 THR 94 HB 0.22 -0.02 -0.12 -0.04 4.32 4.37 2j12B1 THR 94 HG23 0.18 0.00 -0.25 -0.04 1.22 1.11 2j12B1 SER 95 H 0.15 0.09 -0.04 -0.55 8.46 8.12 2j12B1 SER 95 HA 0.07 0.11 0.38 -0.75 4.49 4.29 2j12B1 SER 95 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 2j12B1 SER 95 HB3 0.03 0.08 0.05 -0.04 3.93 4.05 2j12B1 ASN 96 H 0.03 0.18 0.12 -0.55 8.53 8.30 2j12B1 ASN 96 HA 0.03 0.23 0.80 -0.75 4.76 5.07 2j12B1 ASN 96 HB2 0.02 0.02 0.16 -0.04 2.88 3.04 2j12B1 ASN 96 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 2j12B1 ASN 96 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 2j12B1 ASN 96 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2j12B1 ASP 97 H -0.01 0.02 -0.42 -0.55 8.40 7.45 2j12B1 ASP 97 HA -0.02 0.16 0.49 -0.75 4.63 4.51 2j12B1 ASP 97 HB2 -0.01 0.13 -0.23 -0.04 2.71 2.56 2j12B1 ASP 97 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 2j12B1 LEU 98 H -0.10 0.29 -0.09 -0.55 8.37 7.92 2j12B1 LEU 98 HA -0.08 0.21 0.35 -0.75 4.35 4.08 2j12B1 LEU 98 HB2 -0.27 0.08 0.09 -0.04 1.64 1.50 2j12B1 LEU 98 HB3 -0.52 -0.03 0.06 -0.04 1.64 1.11 2j12B1 LEU 98 HG -0.15 0.01 -0.17 -0.04 1.64 1.29 2j12B1 LEU 98 HD13 -0.89 0.01 -0.01 -0.04 0.93 -0.00 2j12B1 LEU 98 HD23 -0.83 -0.00 -0.33 -0.04 0.89 -0.31 2j12B1 LYS 99 H -0.11 0.12 -0.22 -0.55 8.42 7.66 2j12B1 LYS 99 HA 0.07 0.09 0.22 -0.75 4.32 3.94 2j12B1 LYS 99 HB2 0.06 0.08 0.05 -0.04 1.87 2.02 2j12B1 LYS 99 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 2j12B1 LYS 99 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 2j12B1 LYS 99 HG3 -0.00 0.03 -0.21 -0.04 1.46 1.24 2j12B1 LYS 99 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 2j12B1 LYS 99 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 2j12B1 LYS 99 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2j12B1 LYS 99 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 2j12B1 SER 100 H -0.06 0.33 -0.52 -0.55 8.46 7.66 2j12B1 SER 100 HA -0.06 0.00 0.64 -0.75 4.49 4.31 2j12B1 SER 100 HB2 -0.07 0.00 0.06 -0.04 3.95 3.90 2j12B1 SER 100 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 2j12B1 GLY 101 H -0.32 0.39 -0.23 -0.55 8.43 7.73 2j12B1 GLY 101 HA2 -2.30 0.01 0.25 -0.51 4.01 1.46 2j12B1 GLY 101 HA3 -0.63 0.31 1.05 -0.51 4.01 4.23 2j12B1 ASP 102 H -0.20 0.44 0.17 -0.55 8.40 8.26 2j12B1 ASP 102 HA -0.02 0.18 1.08 -0.75 4.63 5.11 2j12B1 ASP 102 HB2 -0.05 0.10 -0.23 -0.04 2.71 2.49 2j12B1 ASP 102 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2j12B1 ALA 103 H 0.29 0.76 0.21 -0.55 8.40 9.10 2j12B1 ALA 103 HA 0.22 0.09 0.70 -0.75 4.34 4.60 2j12B1 ALA 103 HB3 0.29 0.02 0.04 -0.04 1.41 1.72 2j12B1 SER 104 H 0.21 -0.02 -0.37 -0.55 8.46 7.74 2j12B1 SER 104 HA 0.28 0.22 0.38 -0.75 4.49 4.61 2j12B1 SER 104 HB2 0.04 -0.07 -0.08 -0.04 3.95 3.80 2j12B1 SER 104 HB3 -0.52 0.17 -0.11 -0.04 3.93 3.43 2j12B1 ILE 105 H -0.37 0.50 0.29 -0.55 8.25 8.12 2j12B1 ILE 105 HA -0.21 0.19 1.02 -0.75 4.18 4.43 2j12B1 ILE 105 HB -0.62 0.08 -0.02 -0.04 1.89 1.29 2j12B1 ILE 105 HG12 -2.05 0.02 -0.02 -0.04 1.49 -0.60 2j12B1 ILE 105 HG13 -0.88 -0.05 -0.21 -0.04 1.21 0.03 2j12B1 ILE 105 HG23 -0.98 0.00 -0.28 -0.04 0.93 -0.37 2j12B1 ILE 105 HD13 -1.25 -0.00 -0.16 -0.04 0.88 -0.57 2j12B1 ASN 106 H -0.12 0.51 0.28 -0.55 8.53 8.65 2j12B1 ASN 106 HA -0.17 0.30 0.86 -0.75 4.76 4.99 2j12B1 ASN 106 HB2 0.01 0.02 0.01 -0.04 2.88 2.89 2j12B1 ASN 106 HB3 0.10 -0.07 0.04 -0.04 2.79 2.82 2j12B1 ASN 106 HD21 0.05 0.01 -0.12 -0.04 7.03 6.94 2j12B1 ASN 106 HD22 0.08 -0.01 -0.12 -0.04 7.74 7.65 2j12B1 VAL 107 H -0.10 0.52 0.22 -0.55 8.24 8.33 2j12B1 VAL 107 HA -0.09 0.39 0.90 -0.75 4.13 4.58 2j12B1 VAL 107 HB -0.14 -0.12 0.10 -0.04 2.12 1.92 2j12B1 VAL 107 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2j12B1 VAL 107 HG23 -0.26 -0.00 -0.24 -0.04 0.95 0.40 2j12B1 THR 108 H -0.00 0.57 0.23 -0.55 8.28 8.52 2j12B1 THR 108 HA 0.00 0.03 0.59 -0.75 4.39 4.26 2j12B1 THR 108 HB 0.02 -0.06 0.05 -0.04 4.32 4.30 2j12B1 THR 108 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2j12B1 ASN 109 H 0.01 0.10 -0.01 -0.55 8.53 8.08 2j12B1 ASN 109 HA 0.01 0.00 0.25 -0.75 4.76 4.27 2j12B1 ASN 109 HB2 0.01 0.00 -0.11 -0.04 2.88 2.74 2j12B1 ASN 109 HB3 0.01 0.00 0.12 -0.04 2.79 2.88 2j12B1 ASN 109 HD21 0.01 0.06 0.11 -0.04 7.03 7.17 2j12B1 ASN 109 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 2j12B1 LEU 110 H 0.00 0.60 -0.13 -0.55 8.37 8.29 2j12B1 LEU 110 HA 0.01 0.09 0.24 -0.75 4.35 3.95 2j12B1 LEU 110 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 2j12B1 LEU 110 HB3 0.01 0.00 -0.20 -0.04 1.64 1.41 2j12B1 LEU 110 HG -0.01 0.20 -0.08 -0.04 1.64 1.70 2j12B1 LEU 110 HD13 -0.01 -0.02 -0.31 -0.04 0.93 0.55 2j12B1 LEU 110 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 2j12B1 GLN 111 H 0.03 0.19 0.19 -0.55 8.47 8.34 2j12B1 GLN 111 HA 0.02 0.16 0.85 -0.75 4.36 4.63 2j12B1 GLN 111 HB2 0.03 -0.06 0.04 -0.04 2.15 2.13 2j12B1 GLN 111 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 2j12B1 GLN 111 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 2j12B1 GLN 111 HG3 0.02 0.19 0.01 -0.04 2.39 2.56 2j12B1 GLN 111 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2j12B1 GLN 111 HE22 0.01 0.11 0.02 -0.04 7.69 7.79 2j12B1 LEU 112 H 0.02 0.21 0.15 -0.55 8.37 8.20 2j12B1 LEU 112 HA 0.03 0.11 0.48 -0.75 4.35 4.22 2j12B1 LEU 112 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 2j12B1 LEU 112 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 2j12B1 LEU 112 HG 0.02 -0.04 0.09 -0.04 1.64 1.67 2j12B1 LEU 112 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 2j12B1 LEU 112 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2j12B1 SER 113 H 0.03 0.04 -0.23 -0.55 8.46 7.76 2j12B1 SER 113 HA 0.04 0.13 0.44 -0.75 4.49 4.34 2j12B1 SER 113 HB2 0.04 0.04 0.10 -0.04 3.95 4.08 2j12B1 SER 113 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 2j12B1 ASP 114 H 0.07 0.37 -0.57 -0.55 8.40 7.72 2j12B1 ASP 114 HA 0.15 0.12 0.52 -0.75 4.63 4.67 2j12B1 ASP 114 HB2 0.07 0.11 0.01 -0.04 2.71 2.86 2j12B1 ASP 114 HB3 0.14 -0.01 0.00 -0.04 2.70 2.79 2j12B1 ILE 115 H 0.08 0.30 -0.28 -0.55 8.25 7.80 2j12B1 ILE 115 HA 0.12 0.11 0.48 -0.75 4.18 4.13 2j12B1 ILE 115 HB 0.06 0.04 0.18 -0.04 1.89 2.12 2j12B1 ILE 115 HG12 0.06 -0.22 0.24 -0.04 1.49 1.52 2j12B1 ILE 115 HG13 0.06 -0.00 0.18 -0.04 1.21 1.40 2j12B1 ILE 115 HG23 0.06 0.01 -0.02 -0.04 0.93 0.94 2j12B1 ILE 115 HD13 0.03 0.06 0.18 -0.04 0.88 1.11 2j12B1 GLY 116 H 0.19 0.43 0.41 -0.55 8.43 8.91 2j12B1 GLY 116 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 2j12B1 GLY 116 HA3 -0.01 0.18 0.61 -0.51 4.01 4.29 2j12B1 THR 117 H -0.02 0.24 0.23 -0.55 8.28 8.18 2j12B1 THR 117 HA 0.18 0.35 1.17 -0.75 4.39 5.33 2j12B1 THR 117 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 2j12B1 THR 117 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 2j12B1 TYR 118 H 0.28 0.70 0.47 -0.55 8.29 9.20 2j12B1 TYR 118 HA 0.06 0.23 0.98 -0.75 4.56 5.07 2j12B1 TYR 118 HB2 0.16 -0.03 0.14 -0.04 3.06 3.29 2j12B1 TYR 118 HB3 0.34 0.00 0.01 -0.04 2.98 3.29 2j12B1 TYR 118 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 2j12B1 TYR 118 HE2 -0.03 0.05 -0.10 -0.04 6.85 6.73 2j12B1 GLN 119 H 0.15 0.67 0.40 -0.55 8.47 9.13 2j12B1 GLN 119 HA -0.09 0.39 1.26 -0.75 4.36 5.17 2j12B1 GLN 119 HB2 -0.05 -0.01 -0.10 -0.04 2.15 1.95 2j12B1 GLN 119 HB3 -0.06 -0.10 0.07 -0.04 2.02 1.88 2j12B1 GLN 119 HG2 -0.17 -0.05 -0.35 -0.04 2.40 1.78 2j12B1 GLN 119 HG3 -0.13 0.18 0.01 -0.04 2.39 2.41 2j12B1 GLN 119 HE21 -0.05 -0.01 -0.10 -0.04 6.97 6.77 2j12B1 GLN 119 HE22 -0.06 -0.01 -0.11 -0.04 7.69 7.46 2j12B1 CYS 120 H -0.45 0.61 0.33 -0.55 8.50 8.45 2j12B1 CYS 120 HA -1.25 0.21 1.01 -0.75 4.58 3.80 2j12B1 CYS 120 HB2 -2.74 0.03 -0.06 -0.04 2.97 0.15 2j12B1 CYS 120 HB3 -0.73 -0.02 0.11 -0.04 2.97 2.30 2j12B1 LYS 121 H -0.41 0.78 0.38 -0.55 8.42 8.61 2j12B1 LYS 121 HA -0.21 0.17 1.09 -0.75 4.32 4.62 2j12B1 LYS 121 HB2 -0.15 -0.06 0.19 -0.04 1.87 1.81 2j12B1 LYS 121 HB3 -0.13 0.02 0.03 -0.04 1.79 1.67 2j12B1 LYS 121 HG2 -0.14 -0.01 -0.13 -0.04 1.46 1.14 2j12B1 LYS 121 HG3 -0.18 0.03 -0.21 -0.04 1.46 1.07 2j12B1 LYS 121 HD2 -0.09 -0.01 -0.12 -0.04 1.69 1.44 2j12B1 LYS 121 HD3 -0.09 -0.02 -0.09 -0.04 1.68 1.44 2j12B1 LYS 121 HE2 -0.08 0.00 -0.07 -0.04 2.99 2.79 2j12B1 LYS 121 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 2j12B1 VAL 122 H -0.19 0.63 0.28 -0.55 8.24 8.41 2j12B1 VAL 122 HA -0.26 0.22 1.04 -0.75 4.13 4.38 2j12B1 VAL 122 HB -0.26 -0.03 -0.04 -0.04 2.12 1.74 2j12B1 VAL 122 HG13 -0.91 -0.01 -0.26 -0.04 0.97 -0.25 2j12B1 VAL 122 HG23 -0.27 -0.00 -0.27 -0.04 0.95 0.37 2j12B1 LYS 123 H -0.18 0.65 0.36 -0.55 8.42 8.69 2j12B1 LYS 123 HA -0.11 0.21 0.97 -0.75 4.32 4.64 2j12B1 LYS 123 HB2 -0.07 0.02 0.12 -0.04 1.87 1.90 2j12B1 LYS 123 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2j12B1 LYS 123 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 2j12B1 LYS 123 HG3 -0.10 -0.09 -0.52 -0.04 1.46 0.72 2j12B1 LYS 123 HD2 -0.06 -0.00 -0.11 -0.04 1.69 1.47 2j12B1 LYS 123 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.53 2j12B1 LYS 123 HE2 -0.06 0.00 -0.08 -0.04 2.99 2.82 2j12B1 LYS 123 HE3 -0.08 -0.02 -0.12 -0.04 2.99 2.73 2j12B1 LYS 124 H -0.06 0.62 -0.04 -0.55 8.42 8.38 2j12B1 LYS 124 HA -0.03 0.26 0.16 -0.75 4.32 3.96 2j12B1 LYS 124 HB2 -0.06 -0.02 -0.22 -0.04 1.87 1.53 2j12B1 LYS 124 HB3 -0.02 -0.10 0.05 -0.04 1.79 1.69 2j12B1 LYS 124 HG2 0.01 0.00 -0.40 -0.04 1.46 1.03 2j12B1 LYS 124 HG3 0.00 -0.03 -0.40 -0.04 1.46 0.99 2j12B1 LYS 124 HD2 0.05 -0.11 -0.05 -0.04 1.69 1.54 2j12B1 LYS 124 HD3 0.04 0.09 0.00 -0.04 1.68 1.77 2j12B1 LYS 124 HE2 0.04 -0.16 0.01 -0.04 2.99 2.85 2j12B1 LYS 124 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 2j12B1 ALA 125 H -0.02 0.23 -0.04 -0.55 8.40 8.03 2j12B1 ALA 125 HA -0.02 0.03 0.13 -0.75 4.34 3.72 2j12B1 ALA 125 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2j12B1 PRO 126 HA -0.02 0.03 0.29 -0.51 4.44 4.23 2j12B1 PRO 126 HB2 -0.01 0.03 0.09 -0.04 2.28 2.34 2j12B1 PRO 126 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2j12B1 PRO 126 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 2j12B1 PRO 126 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2j12B1 PRO 126 HD2 -0.00 0.25 0.31 -0.04 3.68 4.20 2j12B1 PRO 126 HD3 -0.00 0.09 0.30 -0.04 3.65 4.00 2j12B1 GLY 127 H -0.02 0.52 -0.05 -0.55 8.43 8.33 2j12B1 GLY 127 HA2 -0.02 0.07 0.44 -0.51 4.01 3.99 2j12B1 GLY 127 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2j12B1 VAL 128 H -0.03 0.27 0.26 -0.55 8.24 8.18 2j12B1 VAL 128 HA -0.07 0.00 0.91 -0.75 4.13 4.21 2j12B1 VAL 128 HB -0.04 0.00 0.04 -0.04 2.12 2.08 2j12B1 VAL 128 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 2j12B1 VAL 128 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.61 2j12B1 ALA 129 H -0.10 0.62 0.32 -0.55 8.40 8.70 2j12B1 ALA 129 HA -0.05 0.12 0.47 -0.75 4.34 4.12 2j12B1 ALA 129 HB3 -0.05 0.08 -0.13 -0.04 1.41 1.27 2j12B1 ASN 130 H -0.07 0.26 0.23 -0.55 8.53 8.41 2j12B1 ASN 130 HA -0.15 0.00 1.01 -0.75 4.76 4.86 2j12B1 ASN 130 HB2 -0.12 0.00 0.06 -0.04 2.88 2.78 2j12B1 ASN 130 HB3 -0.10 0.00 -0.11 -0.04 2.79 2.55 2j12B1 ASN 130 HD21 -0.05 -0.02 -0.10 -0.04 7.03 6.83 2j12B1 ASN 130 HD22 -0.07 0.01 -0.12 -0.04 7.74 7.51 2j12B1 LYS 131 H -0.20 0.60 0.39 -0.55 8.42 8.65 2j12B1 LYS 131 HA -0.08 0.32 0.99 -0.75 4.32 4.80 2j12B1 LYS 131 HB2 -0.08 -0.02 -0.11 -0.04 1.87 1.61 2j12B1 LYS 131 HB3 -0.20 -0.10 0.07 -0.04 1.79 1.52 2j12B1 LYS 131 HG2 -0.08 -0.12 -0.37 -0.04 1.46 0.85 2j12B1 LYS 131 HG3 -0.05 0.15 -0.04 -0.04 1.46 1.48 2j12B1 LYS 131 HD2 -0.01 0.02 -0.24 -0.04 1.69 1.42 2j12B1 LYS 131 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 2j12B1 LYS 131 HE2 0.06 -0.10 -0.08 -0.04 2.99 2.83 2j12B1 LYS 131 HE3 0.01 0.08 -0.07 -0.04 2.99 2.96 2j12B1 LYS 132 H -0.08 0.70 0.41 -0.55 8.42 8.90 2j12B1 LYS 132 HA -0.07 0.32 1.14 -0.75 4.32 4.95 2j12B1 LYS 132 HB2 -0.09 -0.02 0.18 -0.04 1.87 1.89 2j12B1 LYS 132 HB3 -0.15 -0.01 0.02 -0.04 1.79 1.61 2j12B1 LYS 132 HG2 -0.06 0.05 -0.03 -0.04 1.46 1.38 2j12B1 LYS 132 HG3 -0.06 -0.06 -0.25 -0.04 1.46 1.04 2j12B1 LYS 132 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2j12B1 LYS 132 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2j12B1 LYS 132 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2j12B1 LYS 132 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 2j12B1 ILE 133 H 0.00 0.73 0.39 -0.55 8.25 8.82 2j12B1 ILE 133 HA -0.12 0.29 1.06 -0.75 4.18 4.65 2j12B1 ILE 133 HB 0.16 -0.06 0.12 -0.04 1.89 2.07 2j12B1 ILE 133 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 2j12B1 ILE 133 HG13 0.06 -0.05 -0.39 -0.04 1.21 0.79 2j12B1 ILE 133 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 2j12B1 ILE 133 HD13 0.25 0.04 -0.15 -0.04 0.88 0.98 2j12B1 HIS 134 H -0.14 0.63 0.38 -0.55 8.41 8.73 2j12B1 HIS 134 HA 0.11 0.19 0.96 -0.75 4.63 5.13 2j12B1 HIS 134 HB2 0.04 -0.11 0.24 -0.04 3.26 3.39 2j12B1 HIS 134 HB3 0.05 0.04 0.05 -0.04 3.20 3.29 2j12B1 HIS 134 HD2 0.03 -0.05 -0.12 -0.04 6.97 6.79 2j12B1 HIS 134 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 2j12B1 LEU 135 H 0.23 0.74 0.35 -0.55 8.37 9.15 2j12B1 LEU 135 HA 0.05 0.21 0.94 -0.75 4.35 4.80 2j12B1 LEU 135 HB2 -0.11 -0.05 -0.01 -0.04 1.64 1.43 2j12B1 LEU 135 HB3 0.18 0.10 0.17 -0.04 1.64 2.06 2j12B1 LEU 135 HG 0.02 -0.05 -0.43 -0.04 1.64 1.13 2j12B1 LEU 135 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.70 2j12B1 LEU 135 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.52 2j12B1 VAL 136 H 0.05 0.75 0.44 -0.55 8.24 8.92 2j12B1 VAL 136 HA 0.06 0.12 0.91 -0.75 4.13 4.47 2j12B1 VAL 136 HB 0.04 -0.03 0.14 -0.04 2.12 2.22 2j12B1 VAL 136 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 2j12B1 VAL 136 HG23 0.05 0.01 -0.16 -0.04 0.95 0.82 2j12B1 VAL 137 H 0.04 0.23 0.13 -0.55 8.24 8.09 2j12B1 VAL 137 HA 0.02 0.36 0.89 -0.75 4.13 4.64 2j12B1 VAL 137 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 2j12B1 VAL 137 HG13 0.02 -0.02 -0.49 -0.04 0.97 0.45 2j12B1 VAL 137 HG23 0.03 0.03 -0.31 -0.04 0.95 0.66 2j12B1 LEU 138 H 0.02 0.60 0.22 -0.55 8.37 8.66 2j12B1 LEU 138 HA 0.02 0.25 0.62 -0.75 4.35 4.49 2j12B1 LEU 138 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.59 2j12B1 LEU 138 HB3 0.01 0.03 0.03 -0.04 1.64 1.68 2j12B1 LEU 138 HG 0.02 0.01 -0.24 -0.04 1.64 1.38 2j12B1 LEU 138 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2j12B1 LEU 138 HD23 0.02 0.03 -0.13 -0.04 0.89 0.76