============================================================================= 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 6 0.840 44.480 1.458 42.358 -99.200 -91.000 PHE 7 1.000 47.574 6.127 42.798 -99.200 -91.000 HIS 41 0.900 36.194 12.694 53.897 -99.200 -91.000 HIS 53 0.900 37.849 24.396 50.499 -99.200 -91.000 HIS 56 0.900 44.443 23.636 54.433 -99.200 -91.000 TRP 69 1.040 58.726 23.889 54.910 -99.200 -91.000 TRP6 69 1.020 58.811 24.984 52.805 -99.200 -91.000 TYR 77 0.840 46.421 11.002 41.312 -99.200 -91.000 TYR 100 0.840 41.748 20.499 37.368 -99.200 -91.000 PHE 122 1.000 52.139 32.827 42.569 -99.200 -91.000 HIS 124 0.900 56.249 24.022 43.163 -99.200 -91.000 PHE 144 1.000 25.707 17.864 48.134 -99.200 -91.000 PHE 145 1.000 25.811 22.041 45.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3jC1 MET 1 HA 0.06 -0.04 0.17 -0.75 4.52 3.96 2b3jC1 MET 1 HB2 0.02 0.06 0.04 -0.04 2.15 2.24 2b3jC1 MET 1 HB3 0.02 0.02 -0.10 -0.04 2.03 1.94 2b3jC1 MET 1 HG2 0.03 0.03 0.03 -0.04 2.63 2.68 2b3jC1 MET 1 HG3 0.02 0.07 0.00 -0.04 2.56 2.61 2b3jC1 MET 1 HE3 0.02 0.01 -0.02 -0.04 2.10 2.08 2b3jC1 THR 2 H 0.01 0.31 0.13 -0.55 8.28 8.18 2b3jC1 THR 2 HA 0.01 0.10 0.50 -0.75 4.39 4.24 2b3jC1 THR 2 HB -0.02 0.03 0.01 -0.04 4.32 4.30 2b3jC1 THR 2 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 2b3jC1 ASN 3 H -0.00 0.19 -0.02 -0.55 8.53 8.15 2b3jC1 ASN 3 HA -0.23 0.10 0.37 -0.75 4.76 4.24 2b3jC1 ASN 3 HB2 0.08 0.02 0.04 -0.04 2.88 2.97 2b3jC1 ASN 3 HB3 0.10 0.04 -0.06 -0.04 2.79 2.83 2b3jC1 ASN 3 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 2b3jC1 ASN 3 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 2b3jC1 ASP 4 H 0.10 0.12 -0.44 -0.55 8.40 7.63 2b3jC1 ASP 4 HA 0.37 0.06 0.30 -0.75 4.63 4.60 2b3jC1 ASP 4 HB2 0.12 0.16 0.04 -0.04 2.71 2.99 2b3jC1 ASP 4 HB3 0.24 -0.02 -0.08 -0.04 2.70 2.80 2b3jC1 ILE 5 H 0.04 0.44 -0.32 -0.55 8.25 7.86 2b3jC1 ILE 5 HA 0.03 -0.03 0.35 -0.75 4.18 3.77 2b3jC1 ILE 5 HB 0.01 0.17 0.16 -0.04 1.89 2.19 2b3jC1 ILE 5 HG12 0.03 -0.14 0.02 -0.04 1.49 1.36 2b3jC1 ILE 5 HG13 0.03 0.21 0.09 -0.04 1.21 1.51 2b3jC1 ILE 5 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2b3jC1 ILE 5 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2b3jC1 TYR 6 H -0.02 0.48 -0.23 -0.55 8.29 7.97 2b3jC1 TYR 6 HA -0.17 0.03 0.40 -0.75 4.56 4.06 2b3jC1 TYR 6 HB2 -0.28 0.04 0.09 -0.04 3.06 2.87 2b3jC1 TYR 6 HB3 -0.69 0.12 0.18 -0.04 2.98 2.54 2b3jC1 TYR 6 HD2 -0.43 -0.00 -0.21 -0.04 7.15 6.46 2b3jC1 TYR 6 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.69 2b3jC1 PHE 7 H -0.30 0.59 -0.10 -0.55 8.34 7.98 2b3jC1 PHE 7 HA -0.08 0.04 0.43 -0.75 4.62 4.26 2b3jC1 PHE 7 HB2 -1.29 0.08 0.04 -0.04 3.15 1.95 2b3jC1 PHE 7 HB3 -0.90 -0.04 -0.07 -0.04 3.06 2.00 2b3jC1 PHE 7 HD2 -0.10 -0.03 -0.13 -0.04 7.28 6.98 2b3jC1 PHE 7 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 2b3jC1 PHE 7 HZ -0.09 0.26 -0.15 -0.04 7.32 7.30 2b3jC1 MET 8 H -0.05 0.68 -0.16 -0.55 8.47 8.40 2b3jC1 MET 8 HA 0.10 -0.02 0.33 -0.75 4.52 4.18 2b3jC1 MET 8 HB2 0.16 0.09 -0.03 -0.04 2.15 2.33 2b3jC1 MET 8 HB3 0.05 0.04 -0.05 -0.04 2.03 2.03 2b3jC1 MET 8 HG2 0.10 0.17 -0.23 -0.04 2.63 2.63 2b3jC1 MET 8 HG3 0.07 -0.06 -0.15 -0.04 2.56 2.37 2b3jC1 MET 8 HE3 0.23 0.04 -0.24 -0.04 2.10 2.09 2b3jC1 THR 9 H -0.06 0.52 -0.44 -0.55 8.28 7.76 2b3jC1 THR 9 HA -0.04 -0.02 0.40 -0.75 4.39 3.97 2b3jC1 THR 9 HB -0.21 0.31 0.20 -0.04 4.32 4.58 2b3jC1 THR 9 HG23 -0.13 -0.03 -0.11 -0.04 1.22 0.92 2b3jC1 LEU 10 H -0.06 0.40 -0.18 -0.55 8.37 7.98 2b3jC1 LEU 10 HA -0.03 0.04 0.41 -0.75 4.35 4.01 2b3jC1 LEU 10 HB2 0.09 0.14 0.11 -0.04 1.64 1.93 2b3jC1 LEU 10 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 2b3jC1 LEU 10 HG -0.12 0.23 0.09 -0.04 1.64 1.79 2b3jC1 LEU 10 HD13 0.29 -0.02 -0.03 -0.04 0.93 1.14 2b3jC1 LEU 10 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2b3jC1 ALA 11 H 0.04 0.40 -0.42 -0.55 8.40 7.87 2b3jC1 ALA 11 HA 0.07 0.06 0.29 -0.75 4.34 4.01 2b3jC1 ALA 11 HB3 0.10 0.05 -0.14 -0.04 1.41 1.37 2b3jC1 ILE 12 H 0.02 0.60 -0.16 -0.55 8.25 8.16 2b3jC1 ILE 12 HA 0.01 -0.05 0.48 -0.75 4.18 3.86 2b3jC1 ILE 12 HB -0.01 0.18 0.18 -0.04 1.89 2.20 2b3jC1 ILE 12 HG12 0.02 -0.08 0.03 -0.04 1.49 1.42 2b3jC1 ILE 12 HG13 0.03 0.21 0.06 -0.04 1.21 1.47 2b3jC1 ILE 12 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2b3jC1 ILE 12 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2b3jC1 GLU 13 H -0.01 0.54 -0.21 -0.55 8.60 8.38 2b3jC1 GLU 13 HA -0.03 0.02 0.36 -0.75 4.29 3.89 2b3jC1 GLU 13 HB2 -0.02 0.15 0.15 -0.04 2.09 2.33 2b3jC1 GLU 13 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 2b3jC1 GLU 13 HG2 -0.04 0.12 0.03 -0.04 2.34 2.40 2b3jC1 GLU 13 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2b3jC1 GLU 14 H 0.01 0.35 -0.43 -0.55 8.60 7.99 2b3jC1 GLU 14 HA -0.01 0.06 0.41 -0.75 4.29 3.99 2b3jC1 GLU 14 HB2 0.07 0.10 0.28 -0.04 2.09 2.50 2b3jC1 GLU 14 HB3 0.16 -0.02 0.01 -0.04 1.99 2.10 2b3jC1 GLU 14 HG2 0.06 0.24 0.09 -0.04 2.34 2.69 2b3jC1 GLU 14 HG3 0.09 0.03 0.17 -0.04 2.34 2.59 2b3jC1 ALA 15 H 0.00 0.47 -0.15 -0.55 8.40 8.18 2b3jC1 ALA 15 HA -0.03 -0.05 0.04 -0.75 4.34 3.55 2b3jC1 ALA 15 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.32 2b3jC1 LYS 16 H -0.06 0.53 -0.31 -0.55 8.42 8.02 2b3jC1 LYS 16 HA -0.07 -0.00 0.40 -0.75 4.32 3.89 2b3jC1 LYS 16 HB2 -0.06 0.21 0.15 -0.04 1.87 2.13 2b3jC1 LYS 16 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.68 2b3jC1 LYS 16 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2b3jC1 LYS 16 HG3 -0.03 0.06 -0.00 -0.04 1.46 1.44 2b3jC1 LYS 16 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 2b3jC1 LYS 16 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2b3jC1 LYS 16 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2b3jC1 LYS 16 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2b3jC1 LYS 17 H -0.17 0.40 -0.30 -0.55 8.42 7.79 2b3jC1 LYS 17 HA -0.16 0.04 0.44 -0.75 4.32 3.88 2b3jC1 LYS 17 HB2 -0.72 0.14 0.14 -0.04 1.87 1.38 2b3jC1 LYS 17 HB3 -0.43 -0.03 0.01 -0.04 1.79 1.30 2b3jC1 LYS 17 HG2 -0.11 -0.03 0.01 -0.04 1.46 1.29 2b3jC1 LYS 17 HG3 -0.13 0.23 0.09 -0.04 1.46 1.62 2b3jC1 LYS 17 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2b3jC1 LYS 17 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2b3jC1 LYS 17 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2b3jC1 LYS 17 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.81 2b3jC1 ALA 18 H -0.26 0.36 -0.19 -0.55 8.40 7.77 2b3jC1 ALA 18 HA -0.05 0.07 0.42 -0.75 4.34 4.04 2b3jC1 ALA 18 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.45 2b3jC1 ALA 19 H -0.14 0.42 -0.13 -0.55 8.40 8.01 2b3jC1 ALA 19 HA -0.14 0.17 0.41 -0.75 4.34 4.03 2b3jC1 ALA 19 HB3 -0.07 0.03 0.13 -0.04 1.41 1.46 2b3jC1 GLN 20 H -0.07 0.49 -0.20 -0.55 8.47 8.15 2b3jC1 GLN 20 HA -0.01 0.00 0.36 -0.75 4.36 3.95 2b3jC1 LEU 21 H -0.03 0.33 -0.75 -0.55 8.37 7.37 2b3jC1 LEU 21 HA 0.01 0.11 0.76 -0.75 4.35 4.47 2b3jC1 LEU 21 HB2 0.01 0.09 0.14 -0.04 1.64 1.83 2b3jC1 LEU 21 HB3 0.02 -0.10 0.12 -0.04 1.64 1.64 2b3jC1 LEU 21 HG -0.03 0.23 -0.01 -0.04 1.64 1.80 2b3jC1 LEU 21 HD13 0.11 -0.04 -0.00 -0.04 0.93 0.95 2b3jC1 LEU 21 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2b3jC1 GLY 22 H 0.02 0.57 -0.05 -0.55 8.43 8.42 2b3jC1 GLY 22 HA2 0.12 0.04 0.32 -0.51 4.01 3.98 2b3jC1 GLY 22 HA3 0.06 0.09 0.69 -0.51 4.01 4.34 2b3jC1 GLU 23 H -0.03 0.52 -0.03 -0.55 8.60 8.52 2b3jC1 GLU 23 HA -0.00 0.05 0.62 -0.75 4.29 4.20 2b3jC1 GLU 23 HB2 -0.05 0.03 -0.09 -0.04 2.09 1.94 2b3jC1 GLU 23 HB3 -0.04 -0.17 -0.05 -0.04 1.99 1.69 2b3jC1 GLU 23 HG2 0.02 0.11 -0.25 -0.04 2.34 2.18 2b3jC1 GLU 23 HG3 0.04 0.15 -0.01 -0.04 2.34 2.48 2b3jC1 VAL 24 H -0.11 0.02 0.10 -0.55 8.24 7.70 2b3jC1 VAL 24 HA -1.12 0.14 0.39 -0.75 4.13 2.79 2b3jC1 VAL 24 HB -0.10 -0.13 0.10 -0.04 2.12 1.94 2b3jC1 VAL 24 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2b3jC1 VAL 24 HG23 0.13 0.01 0.07 -0.04 0.95 1.12 2b3jC1 PRO 25 HA -0.21 0.11 0.52 -0.51 4.44 4.34 2b3jC1 PRO 25 HB2 -0.16 -0.08 0.13 -0.04 2.28 2.13 2b3jC1 PRO 25 HB3 -0.18 0.09 0.02 -0.04 2.02 1.90 2b3jC1 PRO 25 HG2 -0.33 0.10 0.07 -0.04 2.03 1.83 2b3jC1 PRO 25 HG3 -0.63 0.12 0.12 -0.04 2.03 1.61 2b3jC1 PRO 25 HD2 -0.59 0.01 0.13 -0.04 3.68 3.20 2b3jC1 PRO 25 HD3 -2.27 0.14 0.26 -0.04 3.65 1.74 2b3jC1 ILE 26 H -0.08 0.34 0.39 -0.55 8.25 8.35 2b3jC1 ILE 26 HA -0.03 0.16 0.90 -0.75 4.18 4.46 2b3jC1 ILE 26 HB -0.06 -0.10 0.15 -0.04 1.89 1.84 2b3jC1 ILE 26 HG12 -0.04 0.06 -0.09 -0.04 1.49 1.38 2b3jC1 ILE 26 HG13 -0.09 0.02 -0.79 -0.04 1.21 0.31 2b3jC1 ILE 26 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2b3jC1 ILE 26 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 2b3jC1 GLY 27 H 0.03 0.14 0.28 -0.55 8.43 8.33 2b3jC1 GLY 27 HA2 0.09 0.20 1.15 -0.51 4.01 4.94 2b3jC1 GLY 27 HA3 0.06 0.24 0.45 -0.51 4.01 4.25 2b3jC1 ALA 28 H 0.08 0.76 0.47 -0.55 8.40 9.16 2b3jC1 ALA 28 HA 0.10 0.22 0.97 -0.75 4.34 4.88 2b3jC1 ALA 28 HB3 0.07 -0.02 -0.19 -0.04 1.41 1.23 2b3jC1 ILE 29 H 0.15 0.75 0.44 -0.55 8.25 9.04 2b3jC1 ILE 29 HA 0.07 0.27 1.02 -0.75 4.18 4.78 2b3jC1 ILE 29 HB 0.14 -0.07 0.05 -0.04 1.89 1.97 2b3jC1 ILE 29 HG12 0.09 -0.17 -0.58 -0.04 1.49 0.78 2b3jC1 ILE 29 HG13 0.08 0.04 -0.15 -0.04 1.21 1.15 2b3jC1 ILE 29 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 2b3jC1 ILE 29 HD13 0.07 0.05 0.02 -0.04 0.88 0.98 2b3jC1 ILE 30 H 0.03 0.58 0.35 -0.55 8.25 8.66 2b3jC1 ILE 30 HA 0.04 0.36 1.21 -0.75 4.18 5.04 2b3jC1 ILE 30 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 2b3jC1 ILE 30 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 2b3jC1 ILE 30 HG13 0.03 -0.14 -0.38 -0.04 1.21 0.68 2b3jC1 ILE 30 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 2b3jC1 ILE 30 HD13 -0.00 0.06 -0.30 -0.04 0.88 0.60 2b3jC1 THR 31 H -0.03 0.58 0.37 -0.55 8.28 8.66 2b3jC1 THR 31 HA -0.13 0.31 1.12 -0.75 4.39 4.93 2b3jC1 THR 31 HB -0.31 -0.07 -0.17 -0.04 4.32 3.72 2b3jC1 THR 31 HG23 -1.11 -0.01 -0.31 -0.04 1.22 -0.25 2b3jC1 LYS 32 H -0.07 0.66 0.23 -0.55 8.42 8.69 2b3jC1 LYS 32 HA -0.03 0.26 0.71 -0.75 4.32 4.50 2b3jC1 LYS 32 HB2 -0.03 0.02 -0.19 -0.04 1.87 1.63 2b3jC1 LYS 32 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 2b3jC1 LYS 32 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.22 2b3jC1 LYS 32 HG3 -0.02 0.10 -0.04 -0.04 1.46 1.45 2b3jC1 LYS 32 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.54 2b3jC1 LYS 32 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.52 2b3jC1 LYS 32 HE2 -0.03 0.21 -0.00 -0.04 2.99 3.12 2b3jC1 LYS 32 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2b3jC1 ASP 33 H -0.01 0.27 0.16 -0.55 8.40 8.28 2b3jC1 ASP 33 HA 0.01 0.03 0.35 -0.75 4.63 4.27 2b3jC1 ASP 33 HB2 -0.00 0.15 -0.32 -0.04 2.71 2.49 2b3jC1 ASP 33 HB3 0.00 0.01 0.27 -0.04 2.70 2.94 2b3jC1 ASP 34 H 0.01 0.05 -0.23 -0.55 8.40 7.68 2b3jC1 ASP 34 HA 0.09 -0.05 0.17 -0.75 4.63 4.09 2b3jC1 GLU 35 H -0.02 0.30 -0.49 -0.55 8.60 7.84 2b3jC1 GLU 35 HA 0.08 0.12 0.92 -0.75 4.29 4.65 2b3jC1 VAL 36 H 0.08 0.12 0.12 -0.55 8.24 8.01 2b3jC1 VAL 36 HA -0.09 0.09 0.57 -0.75 4.13 3.95 2b3jC1 VAL 36 HB 0.08 0.01 0.12 -0.04 2.12 2.29 2b3jC1 VAL 36 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2b3jC1 VAL 36 HG23 0.17 -0.01 -0.00 -0.04 0.95 1.07 2b3jC1 ILE 37 H -0.03 0.55 0.48 -0.55 8.25 8.71 2b3jC1 ILE 37 HA 0.00 0.22 0.96 -0.75 4.18 4.61 2b3jC1 ILE 37 HB -0.01 0.01 0.10 -0.04 1.89 1.95 2b3jC1 ILE 37 HG12 -0.03 0.04 -0.12 -0.04 1.49 1.34 2b3jC1 ILE 37 HG13 -0.01 -0.03 -0.21 -0.04 1.21 0.92 2b3jC1 ILE 37 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 2b3jC1 ILE 37 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.68 2b3jC1 ALA 38 H 0.00 0.19 0.31 -0.55 8.40 8.36 2b3jC1 ALA 38 HA 0.01 0.14 0.54 -0.75 4.34 4.29 2b3jC1 ALA 38 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 2b3jC1 ARG 39 H 0.02 0.36 0.21 -0.55 8.46 8.50 2b3jC1 ARG 39 HA 0.05 0.23 0.95 -0.75 4.34 4.81 2b3jC1 ARG 39 HB2 0.05 0.01 0.00 -0.04 1.90 1.92 2b3jC1 ARG 39 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 2b3jC1 ARG 39 HG2 0.05 0.05 -0.11 -0.04 1.67 1.62 2b3jC1 ARG 39 HG3 0.04 -0.08 -0.38 -0.04 1.67 1.21 2b3jC1 ARG 39 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 2b3jC1 ARG 39 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 2b3jC1 ALA 40 H 0.06 0.56 0.38 -0.55 8.40 8.85 2b3jC1 ALA 40 HA -0.08 0.13 0.50 -0.75 4.34 4.14 2b3jC1 ALA 40 HB3 -0.04 0.06 -0.10 -0.04 1.41 1.30 2b3jC1 HIS 41 H -0.47 0.37 0.19 -0.55 8.41 7.97 2b3jC1 HIS 41 HA 0.00 0.01 0.85 -0.75 4.63 4.74 2b3jC1 HIS 41 HB2 -0.03 0.05 0.15 -0.04 3.26 3.39 2b3jC1 HIS 41 HB3 -0.01 -0.07 -0.13 -0.04 3.20 2.95 2b3jC1 HIS 41 HD2 -0.02 0.26 -0.15 -0.04 6.97 7.02 2b3jC1 HIS 41 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 2b3jC1 ASN 42 H 0.07 0.52 0.37 -0.55 8.53 8.93 2b3jC1 ASN 42 HA 0.02 -0.04 0.54 -0.75 4.76 4.52 2b3jC1 ASN 42 HB2 -0.05 -0.09 0.30 -0.04 2.88 3.00 2b3jC1 ASN 42 HB3 -0.02 0.17 0.25 -0.04 2.79 3.14 2b3jC1 ASN 42 HD21 -0.05 -0.07 0.09 -0.04 7.03 6.96 2b3jC1 ASN 42 HD22 -0.10 0.49 0.14 -0.04 7.74 8.23 2b3jC1 LEU 43 H 0.03 0.52 0.37 -0.55 8.37 8.74 2b3jC1 LEU 43 HA 0.04 0.16 0.66 -0.75 4.35 4.45 2b3jC1 LEU 43 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 2b3jC1 LEU 43 HB3 0.00 -0.08 0.22 -0.04 1.64 1.75 2b3jC1 LEU 43 HG -0.14 0.21 -0.34 -0.04 1.64 1.33 2b3jC1 LEU 43 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2b3jC1 LEU 43 HD23 0.11 0.01 0.08 -0.04 0.89 1.05 2b3jC1 ARG 44 H 0.05 0.09 0.17 -0.55 8.46 8.22 2b3jC1 ARG 44 HA 0.03 0.12 0.46 -0.75 4.34 4.19 2b3jC1 ARG 44 HB2 0.13 -0.03 0.08 -0.04 1.90 2.04 2b3jC1 ARG 44 HB3 0.06 -0.02 0.10 -0.04 1.80 1.89 2b3jC1 ARG 44 HG2 0.04 0.01 -0.20 -0.04 1.67 1.47 2b3jC1 ARG 44 HG3 0.05 0.14 -0.01 -0.04 1.67 1.80 2b3jC1 ARG 44 HD2 0.07 0.02 -0.05 -0.04 3.22 3.21 2b3jC1 ARG 44 HD3 0.16 -0.05 -0.03 -0.04 3.22 3.25 2b3jC1 GLU 45 H 0.03 0.07 -0.08 -0.55 8.60 8.08 2b3jC1 GLU 45 HA 0.03 0.12 0.46 -0.75 4.29 4.14 2b3jC1 GLU 45 HB2 0.03 0.00 0.00 -0.04 2.09 2.08 2b3jC1 GLU 45 HB3 0.03 0.12 -0.02 -0.04 1.99 2.08 2b3jC1 GLU 45 HG2 0.05 -0.15 0.03 -0.04 2.34 2.23 2b3jC1 GLU 45 HG3 0.05 0.12 0.01 -0.04 2.34 2.48 2b3jC1 THR 46 H 0.03 -0.05 -0.34 -0.55 8.28 7.37 2b3jC1 THR 46 HA 0.02 0.13 0.40 -0.75 4.39 4.19 2b3jC1 THR 46 HB 0.03 -0.01 0.12 -0.04 4.32 4.41 2b3jC1 THR 46 HG23 0.03 0.01 -0.06 -0.04 1.22 1.15 2b3jC1 LEU 47 H 0.01 0.51 -0.04 -0.55 8.37 8.31 2b3jC1 LEU 47 HA 0.01 0.22 0.81 -0.75 4.35 4.63 2b3jC1 LEU 47 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.61 2b3jC1 LEU 47 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.64 2b3jC1 LEU 47 HG 0.00 -0.02 -0.02 -0.04 1.64 1.57 2b3jC1 LEU 47 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.84 2b3jC1 LEU 47 HD23 0.00 0.03 -0.06 -0.04 0.89 0.83 2b3jC1 GLN 48 H 0.01 0.30 -0.21 -0.55 8.47 8.02 2b3jC1 GLN 48 HA 0.01 0.05 0.33 -0.75 4.36 3.99 2b3jC1 GLN 48 HB2 0.00 0.15 -0.17 -0.04 2.15 2.09 2b3jC1 GLN 48 HB3 0.00 -0.08 0.23 -0.04 2.02 2.13 2b3jC1 GLN 48 HG2 0.01 0.18 -0.13 -0.04 2.40 2.42 2b3jC1 GLN 48 HG3 0.01 -0.05 -0.02 -0.04 2.39 2.29 2b3jC1 GLN 48 HE21 0.02 -0.14 0.05 -0.04 6.97 6.86 2b3jC1 GLN 48 HE22 0.02 0.47 0.17 -0.04 7.69 8.31 2b3jC1 GLN 49 H -0.01 0.17 -0.08 -0.55 8.47 8.01 2b3jC1 GLN 49 HA -0.03 0.27 0.82 -0.75 4.36 4.66 2b3jC1 GLN 49 HB2 -0.03 -0.04 0.01 -0.04 2.15 2.04 2b3jC1 GLN 49 HB3 -0.06 -0.21 -0.03 -0.04 2.02 1.68 2b3jC1 GLN 49 HG2 -0.01 0.27 -0.25 -0.04 2.40 2.36 2b3jC1 GLN 49 HG3 -0.02 -0.02 -0.06 -0.04 2.39 2.25 2b3jC1 GLN 49 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 2b3jC1 GLN 49 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.71 2b3jC1 PRO 50 HA -0.05 0.09 0.41 -0.51 4.44 4.37 2b3jC1 PRO 50 HB2 -0.09 -0.00 0.02 -0.04 2.28 2.17 2b3jC1 PRO 50 HB3 -0.05 0.08 0.08 -0.04 2.02 2.08 2b3jC1 PRO 50 HG2 -0.10 -0.00 0.01 -0.04 2.03 1.89 2b3jC1 PRO 50 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 2b3jC1 PRO 50 HD2 -0.06 0.12 0.22 -0.04 3.68 3.92 2b3jC1 PRO 50 HD3 -0.04 0.25 0.13 -0.04 3.65 3.95 2b3jC1 THR 51 H -0.16 0.13 -0.44 -0.55 8.28 7.26 2b3jC1 THR 51 HA -0.48 0.12 0.59 -0.75 4.39 3.86 2b3jC1 THR 51 HB -1.17 -0.01 0.02 -0.04 4.32 3.12 2b3jC1 THR 51 HG23 -0.22 0.02 -0.06 -0.04 1.22 0.91 2b3jC1 ALA 52 H -0.10 0.39 -0.37 -0.55 8.40 7.78 2b3jC1 ALA 52 HA -0.02 0.15 0.31 -0.75 4.34 4.02 2b3jC1 ALA 52 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 2b3jC1 HIS 53 H 0.01 0.71 -0.13 -0.55 8.41 8.45 2b3jC1 HIS 53 HA -0.01 0.09 0.72 -0.75 4.63 4.68 2b3jC1 HIS 53 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 2b3jC1 HIS 53 HB3 0.02 -0.11 0.02 -0.04 3.20 3.08 2b3jC1 HIS 53 HD2 -0.03 -0.03 -0.42 -0.04 6.97 6.44 2b3jC1 HIS 53 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 2b3jC1 ALA 54 H 0.04 0.15 -0.02 -0.55 8.40 8.03 2b3jC1 ALA 54 HA 0.02 0.15 -0.04 -0.75 4.34 3.72 2b3jC1 ALA 54 HB3 0.04 0.04 -0.20 -0.04 1.41 1.25 2b3jC1 GLU 55 H 0.09 0.05 -0.22 -0.55 8.60 7.97 2b3jC1 GLU 55 HA 0.06 0.13 0.24 -0.75 4.29 3.96 2b3jC1 GLU 55 HB2 0.09 -0.07 -0.06 -0.04 2.09 2.01 2b3jC1 GLU 55 HB3 0.05 0.12 -0.09 -0.04 1.99 2.03 2b3jC1 GLU 55 HG2 0.05 0.09 -0.07 -0.04 2.34 2.36 2b3jC1 GLU 55 HG3 0.06 0.03 -0.06 -0.04 2.34 2.33 2b3jC1 HIS 56 H 0.19 0.01 -0.32 -0.55 8.41 7.74 2b3jC1 HIS 56 HA 0.01 0.08 0.36 -0.75 4.63 4.33 2b3jC1 HIS 56 HB2 0.00 -0.16 0.07 -0.04 3.26 3.13 2b3jC1 HIS 56 HB3 0.01 0.17 0.19 -0.04 3.20 3.53 2b3jC1 HIS 56 HD2 -0.04 -0.05 -0.05 -0.04 6.97 6.78 2b3jC1 HIS 56 HE1 -0.03 0.02 -0.09 -0.04 7.75 7.61 2b3jC1 ILE 57 H 0.14 0.58 -0.16 -0.55 8.25 8.26 2b3jC1 ILE 57 HA 0.09 0.05 0.34 -0.75 4.18 3.92 2b3jC1 ILE 57 HB 0.01 0.02 -0.03 -0.04 1.89 1.85 2b3jC1 ILE 57 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.41 2b3jC1 ILE 57 HG13 0.08 0.10 -0.13 -0.04 1.21 1.22 2b3jC1 ILE 57 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2b3jC1 ILE 57 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.64 2b3jC1 ALA 58 H 0.03 0.50 -0.31 -0.55 8.40 8.08 2b3jC1 ALA 58 HA 0.01 0.05 0.22 -0.75 4.34 3.87 2b3jC1 ALA 58 HB3 0.03 -0.00 -0.16 -0.04 1.41 1.24 2b3jC1 ILE 59 H -0.02 0.48 -0.32 -0.55 8.25 7.84 2b3jC1 ILE 59 HA -0.02 0.03 0.37 -0.75 4.18 3.80 2b3jC1 ILE 59 HB -0.12 0.07 0.12 -0.04 1.89 1.92 2b3jC1 ILE 59 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 2b3jC1 ILE 59 HG13 -0.01 0.14 -0.02 -0.04 1.21 1.27 2b3jC1 ILE 59 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.65 2b3jC1 ILE 59 HD13 -0.02 -0.02 -0.24 -0.04 0.88 0.56 2b3jC1 GLU 60 H -0.08 0.49 -0.11 -0.55 8.60 8.35 2b3jC1 GLU 60 HA -0.04 0.05 0.41 -0.75 4.29 3.95 2b3jC1 GLU 60 HB2 -0.02 0.08 0.12 -0.04 2.09 2.22 2b3jC1 GLU 60 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2b3jC1 GLU 60 HG2 -0.09 -0.00 -0.00 -0.04 2.34 2.20 2b3jC1 GLU 60 HG3 -0.27 0.07 0.03 -0.04 2.34 2.14 2b3jC1 ARG 61 H -0.01 0.45 -0.30 -0.55 8.46 8.05 2b3jC1 ARG 61 HA -0.00 0.03 0.47 -0.75 4.34 4.09 2b3jC1 ARG 61 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 2b3jC1 ARG 61 HB3 0.00 -0.01 0.06 -0.04 1.80 1.82 2b3jC1 ARG 61 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2b3jC1 ARG 61 HG3 -0.00 0.08 0.04 -0.04 1.67 1.75 2b3jC1 ARG 61 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.07 2b3jC1 ARG 61 HD3 0.00 -0.03 0.06 -0.04 3.22 3.22 2b3jC1 ALA 62 H -0.01 0.54 -0.15 -0.55 8.40 8.23 2b3jC1 ALA 62 HA -0.01 0.07 0.37 -0.75 4.34 4.02 2b3jC1 ALA 62 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 2b3jC1 ALA 63 H -0.01 0.52 -0.22 -0.55 8.40 8.15 2b3jC1 ALA 63 HA 0.00 0.15 0.37 -0.75 4.34 4.11 2b3jC1 ALA 63 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2b3jC1 LYS 64 H 0.00 0.41 -0.29 -0.55 8.42 7.99 2b3jC1 LYS 64 HA 0.01 -0.00 0.43 -0.75 4.32 4.01 2b3jC1 LYS 64 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2b3jC1 LYS 64 HB3 0.00 0.14 0.16 -0.04 1.79 2.06 2b3jC1 LYS 64 HG2 0.00 0.03 -0.18 -0.04 1.46 1.27 2b3jC1 LYS 64 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2b3jC1 LYS 64 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2b3jC1 LYS 64 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2b3jC1 LYS 64 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2b3jC1 LYS 64 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2b3jC1 VAL 65 H -0.00 0.43 -0.17 -0.55 8.24 7.95 2b3jC1 VAL 65 HA -0.00 -0.00 0.43 -0.75 4.13 3.80 2b3jC1 VAL 65 HB -0.01 0.11 0.21 -0.04 2.12 2.40 2b3jC1 VAL 65 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.80 2b3jC1 VAL 65 HG23 0.00 0.06 0.11 -0.04 0.95 1.08 2b3jC1 LEU 66 H -0.01 0.47 -0.16 -0.55 8.37 8.12 2b3jC1 LEU 66 HA -0.02 0.08 0.58 -0.75 4.35 4.24 2b3jC1 LEU 66 HB2 -0.03 0.07 0.06 -0.04 1.64 1.69 2b3jC1 LEU 66 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.58 2b3jC1 LEU 66 HG -0.02 0.07 0.00 -0.04 1.64 1.65 2b3jC1 LEU 66 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2b3jC1 LEU 66 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2b3jC1 GLY 67 H -0.00 0.30 -0.40 -0.55 8.43 7.78 2b3jC1 GLY 67 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 2b3jC1 GLY 67 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.89 2b3jC1 SER 68 H -0.01 0.38 -0.15 -0.55 8.46 8.14 2b3jC1 SER 68 HA -0.04 0.05 0.68 -0.75 4.49 4.44 2b3jC1 SER 68 HB2 -0.11 0.12 -0.12 -0.04 3.95 3.81 2b3jC1 SER 68 HB3 -0.09 0.07 -0.09 -0.04 3.93 3.78 2b3jC1 TRP 69 H -0.04 0.15 0.11 -0.55 7.97 7.64 2b3jC1 TRP 69 HA -0.04 0.12 0.54 -0.75 4.62 4.48 2b3jC1 TRP 69 HB2 -0.05 0.03 0.12 -0.04 3.23 3.29 2b3jC1 TRP 69 HB3 -0.04 -0.02 0.06 -0.04 3.23 3.19 2b3jC1 TRP 69 HD1 -0.02 -0.00 0.03 -0.04 7.22 7.19 2b3jC1 TRP 69 HE1 -0.02 -0.01 0.00 -0.04 10.20 10.13 2b3jC1 TRP 69 HE3 -0.06 0.06 -0.09 -0.04 7.59 7.46 2b3jC1 TRP 69 HZ2 -0.02 -0.03 -0.02 -0.04 7.44 7.33 2b3jC1 TRP 69 HZ3 -0.06 0.09 -0.05 -0.04 7.13 7.07 2b3jC1 TRP 69 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 2b3jC1 ARG 70 H -0.42 0.00 -0.35 -0.55 8.46 7.14 2b3jC1 ARG 70 HA -0.25 0.25 0.66 -0.75 4.34 4.24 2b3jC1 ARG 70 HB2 -0.45 -0.04 0.12 -0.04 1.90 1.50 2b3jC1 ARG 70 HB3 -0.37 0.02 -0.03 -0.04 1.80 1.38 2b3jC1 ARG 70 HG2 -1.31 0.09 -0.09 -0.04 1.67 0.32 2b3jC1 ARG 70 HG3 -2.00 -0.11 -0.07 -0.04 1.67 -0.54 2b3jC1 ARG 70 HD2 -0.54 -0.02 0.01 -0.04 3.22 2.64 2b3jC1 ARG 70 HD3 -0.41 0.01 -0.01 -0.04 3.22 2.77 2b3jC1 LEU 71 H -0.07 0.82 0.10 -0.55 8.37 8.67 2b3jC1 LEU 71 HA -0.06 0.15 0.59 -0.75 4.35 4.27 2b3jC1 LEU 71 HB2 -0.04 0.14 0.05 -0.04 1.64 1.75 2b3jC1 LEU 71 HB3 -0.04 -0.13 0.11 -0.04 1.64 1.54 2b3jC1 LEU 71 HG -0.03 -0.00 -0.15 -0.04 1.64 1.42 2b3jC1 LEU 71 HD13 -0.00 0.03 -0.31 -0.04 0.93 0.61 2b3jC1 LEU 71 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2b3jC1 GLU 72 H -0.10 0.31 -0.33 -0.55 8.60 7.94 2b3jC1 GLU 72 HA -0.04 0.11 0.46 -0.75 4.29 4.07 2b3jC1 GLU 72 HB2 -0.07 0.01 0.04 -0.04 2.09 2.03 2b3jC1 GLU 72 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 2b3jC1 GLU 72 HG2 -0.10 0.05 -0.04 -0.04 2.34 2.21 2b3jC1 GLU 72 HG3 -0.14 0.07 -0.06 -0.04 2.34 2.16 2b3jC1 GLY 73 H -0.01 0.15 0.24 -0.55 8.43 8.26 2b3jC1 GLY 73 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 2b3jC1 GLY 73 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 2b3jC1 CYS 74 H -0.02 0.33 -0.34 -0.55 8.50 7.93 2b3jC1 CYS 74 HA -0.03 0.29 0.98 -0.75 4.58 5.07 2b3jC1 CYS 74 HB2 -0.03 0.10 0.05 -0.04 2.97 3.06 2b3jC1 CYS 74 HB3 -0.03 -0.09 -0.03 -0.04 2.97 2.78 2b3jC1 THR 75 H -0.04 0.52 0.37 -0.55 8.28 8.59 2b3jC1 THR 75 HA -0.08 0.32 1.07 -0.75 4.39 4.94 2b3jC1 THR 75 HB -0.04 -0.11 0.08 -0.04 4.32 4.21 2b3jC1 THR 75 HG23 -0.42 -0.02 -0.25 -0.04 1.22 0.50 2b3jC1 LEU 76 H -0.12 0.74 0.41 -0.55 8.37 8.85 2b3jC1 LEU 76 HA -0.01 0.23 1.11 -0.75 4.35 4.93 2b3jC1 LEU 76 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 2b3jC1 LEU 76 HB3 -0.02 0.03 0.19 -0.04 1.64 1.80 2b3jC1 LEU 76 HG 0.03 -0.06 -0.44 -0.04 1.64 1.13 2b3jC1 LEU 76 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 2b3jC1 LEU 76 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2b3jC1 TYR 77 H 0.17 0.92 0.47 -0.55 8.29 9.30 2b3jC1 TYR 77 HA 0.08 0.37 1.02 -0.75 4.56 5.27 2b3jC1 TYR 77 HB2 0.06 -0.02 0.16 -0.04 3.06 3.22 2b3jC1 TYR 77 HB3 0.10 -0.04 -0.08 -0.04 2.98 2.92 2b3jC1 TYR 77 HD2 0.02 0.08 -0.13 -0.04 7.15 7.08 2b3jC1 TYR 77 HE2 -0.05 -0.05 -0.10 -0.04 6.85 6.61 2b3jC1 VAL 78 H 0.17 0.65 0.40 -0.55 8.24 8.92 2b3jC1 VAL 78 HA 0.11 0.27 1.01 -0.75 4.13 4.77 2b3jC1 VAL 78 HB 0.08 -0.00 -0.14 -0.04 2.12 2.02 2b3jC1 VAL 78 HG13 0.10 0.00 -0.09 -0.04 0.97 0.95 2b3jC1 VAL 78 HG23 0.05 -0.09 0.03 -0.04 0.95 0.90 2b3jC1 THR 79 H 0.08 0.50 0.33 -0.55 8.28 8.64 2b3jC1 THR 79 HA 0.10 0.08 0.57 -0.75 4.39 4.39 2b3jC1 THR 79 HB 0.05 0.04 0.21 -0.04 4.32 4.57 2b3jC1 THR 79 HG23 0.05 0.07 -0.06 -0.04 1.22 1.23 2b3jC1 LEU 80 H 0.04 0.14 -0.14 -0.55 8.37 7.86 2b3jC1 LEU 80 HA 0.05 0.24 0.85 -0.75 4.35 4.73 2b3jC1 LEU 80 HB2 0.01 0.06 -0.11 -0.04 1.64 1.57 2b3jC1 LEU 80 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 2b3jC1 LEU 80 HG -0.05 0.11 -0.17 -0.04 1.64 1.48 2b3jC1 LEU 80 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2b3jC1 LEU 80 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2b3jC1 GLU 81 H -0.14 0.43 0.07 -0.55 8.60 8.42 2b3jC1 GLU 81 HA -1.03 0.11 0.32 -0.75 4.29 2.94 2b3jC1 GLU 81 HB2 -0.62 0.10 0.13 -0.04 2.09 1.66 2b3jC1 GLU 81 HB3 -0.25 -0.13 0.11 -0.04 1.99 1.69 2b3jC1 GLU 81 HG2 -0.32 0.10 -0.14 -0.04 2.34 1.93 2b3jC1 GLU 81 HG3 -0.93 0.18 -0.04 -0.04 2.34 1.50 2b3jC1 PRO 82 HA -0.02 -0.03 0.42 -0.51 4.44 4.29 2b3jC1 PRO 82 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.18 2b3jC1 PRO 82 HB3 0.02 -0.05 -0.13 -0.04 2.02 1.82 2b3jC1 PRO 82 HG2 0.01 0.11 -0.04 -0.04 2.03 2.07 2b3jC1 PRO 82 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 2b3jC1 PRO 82 HD2 -0.31 0.08 0.14 -0.04 3.68 3.54 2b3jC1 PRO 82 HD3 -0.25 0.21 0.13 -0.04 3.65 3.70 2b3jC1 CYS 83 H 0.05 0.03 0.14 -0.55 8.50 8.17 2b3jC1 CYS 83 HA 0.01 0.32 0.56 -0.75 4.58 4.72 2b3jC1 CYS 83 HB2 0.06 0.07 0.21 -0.04 2.97 3.27 2b3jC1 CYS 83 HB3 0.08 0.09 0.12 -0.04 2.97 3.22 2b3jC1 VAL 84 H 0.03 0.28 0.17 -0.55 8.24 8.17 2b3jC1 VAL 84 HA 0.04 0.11 0.37 -0.75 4.13 3.89 2b3jC1 VAL 84 HB 0.03 0.09 0.12 -0.04 2.12 2.32 2b3jC1 VAL 84 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 2b3jC1 VAL 84 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 2b3jC1 MET 85 H 0.02 0.08 -0.10 -0.55 8.47 7.93 2b3jC1 MET 85 HA 0.01 0.17 0.40 -0.75 4.52 4.35 2b3jC1 MET 85 HB2 -0.05 0.08 0.07 -0.04 2.15 2.21 2b3jC1 MET 85 HB3 -0.06 -0.10 0.08 -0.04 2.03 1.91 2b3jC1 MET 85 HG2 -0.00 -0.04 -0.31 -0.04 2.63 2.23 2b3jC1 MET 85 HG3 -0.03 0.06 -0.02 -0.04 2.56 2.53 2b3jC1 MET 85 HE3 -0.66 -0.02 0.03 -0.04 2.10 1.41 2b3jC1 CYS 86 H 0.06 0.00 -0.23 -0.55 8.50 7.79 2b3jC1 CYS 86 HA 0.09 0.13 0.42 -0.75 4.58 4.47 2b3jC1 CYS 86 HB2 0.09 -0.11 0.06 -0.04 2.97 2.97 2b3jC1 CYS 86 HB3 0.08 0.07 -0.06 -0.04 2.97 3.01 2b3jC1 ALA 87 H 0.05 0.64 -0.28 -0.55 8.40 8.27 2b3jC1 ALA 87 HA 0.05 0.03 0.33 -0.75 4.34 4.00 2b3jC1 ALA 87 HB3 0.06 0.01 -0.08 -0.04 1.41 1.35 2b3jC1 GLY 88 H 0.05 0.43 -0.28 -0.55 8.43 8.08 2b3jC1 GLY 88 HA2 0.03 0.07 0.39 -0.51 4.01 4.00 2b3jC1 GLY 88 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 2b3jC1 THR 89 H 0.03 0.37 -0.20 -0.55 8.28 7.93 2b3jC1 THR 89 HA -0.02 0.06 0.38 -0.75 4.39 4.06 2b3jC1 THR 89 HB 0.02 -0.00 0.06 -0.04 4.32 4.37 2b3jC1 THR 89 HG23 -0.15 -0.00 -0.09 -0.04 1.22 0.94 2b3jC1 ILE 90 H 0.03 0.47 -0.30 -0.55 8.25 7.90 2b3jC1 ILE 90 HA -0.00 0.01 0.37 -0.75 4.18 3.81 2b3jC1 ILE 90 HB 0.06 0.15 0.10 -0.04 1.89 2.16 2b3jC1 ILE 90 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 2b3jC1 ILE 90 HG13 0.03 0.07 -0.01 -0.04 1.21 1.26 2b3jC1 ILE 90 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.76 2b3jC1 ILE 90 HD13 0.05 -0.05 -0.13 -0.04 0.88 0.70 2b3jC1 VAL 91 H 0.04 0.37 -0.28 -0.55 8.24 7.82 2b3jC1 VAL 91 HA 0.12 0.08 0.38 -0.75 4.13 3.96 2b3jC1 VAL 91 HB 0.01 0.10 0.19 -0.04 2.12 2.37 2b3jC1 VAL 91 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2b3jC1 VAL 91 HG23 0.25 0.05 0.04 -0.04 0.95 1.25 2b3jC1 MET 92 H -0.03 0.44 -0.13 -0.55 8.47 8.20 2b3jC1 MET 92 HA -0.01 0.07 0.46 -0.75 4.52 4.29 2b3jC1 MET 92 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 2b3jC1 MET 92 HB3 -0.10 -0.03 0.08 -0.04 2.03 1.94 2b3jC1 MET 92 HG2 -0.09 0.21 0.06 -0.04 2.63 2.77 2b3jC1 MET 92 HG3 -0.10 -0.08 -0.02 -0.04 2.56 2.32 2b3jC1 MET 92 HE3 -0.13 0.00 -0.19 -0.04 2.10 1.74 2b3jC1 SER 93 H -0.02 0.25 -0.46 -0.55 8.46 7.69 2b3jC1 SER 93 HA 0.20 0.35 0.85 -0.75 4.49 5.14 2b3jC1 SER 93 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 2b3jC1 SER 93 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2b3jC1 ARG 94 H -0.18 0.22 -0.50 -0.55 8.46 7.46 2b3jC1 ARG 94 HA -1.27 0.11 0.23 -0.75 4.34 2.65 2b3jC1 ARG 94 HB2 -0.16 -0.01 -0.23 -0.04 1.90 1.45 2b3jC1 ARG 94 HB3 -0.22 -0.05 0.07 -0.04 1.80 1.56 2b3jC1 ARG 94 HG2 -0.18 0.07 -0.04 -0.04 1.67 1.49 2b3jC1 ARG 94 HG3 0.03 0.04 -0.35 -0.04 1.67 1.35 2b3jC1 ARG 94 HD2 -0.11 -0.06 -0.12 -0.04 3.22 2.89 2b3jC1 ARG 94 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 2b3jC1 ILE 95 H -0.13 0.24 -0.17 -0.55 8.25 7.64 2b3jC1 ILE 95 HA -0.02 0.25 0.48 -0.75 4.18 4.14 2b3jC1 ILE 95 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 2b3jC1 ILE 95 HG12 -0.02 0.08 -0.04 -0.04 1.49 1.47 2b3jC1 ILE 95 HG13 -0.03 0.03 -0.09 -0.04 1.21 1.07 2b3jC1 ILE 95 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 2b3jC1 ILE 95 HD13 -0.01 -0.05 -0.07 -0.04 0.88 0.71 2b3jC1 PRO 96 HA 0.15 0.16 0.63 -0.51 4.44 4.88 2b3jC1 PRO 96 HB2 0.03 -0.05 0.09 -0.04 2.28 2.31 2b3jC1 PRO 96 HB3 0.07 0.03 0.18 -0.04 2.02 2.26 2b3jC1 PRO 96 HG2 0.01 0.13 0.10 -0.04 2.03 2.23 2b3jC1 PRO 96 HG3 0.01 -0.23 0.18 -0.04 2.03 1.94 2b3jC1 PRO 96 HD2 0.00 0.27 0.43 -0.04 3.68 4.34 2b3jC1 PRO 96 HD3 0.02 0.22 0.38 -0.04 3.65 4.23 2b3jC1 ARG 97 H 0.01 0.34 0.03 -0.55 8.46 8.29 2b3jC1 ARG 97 HA -0.00 0.21 0.94 -0.75 4.34 4.74 2b3jC1 ARG 97 HB2 -0.02 0.04 -0.20 -0.04 1.90 1.69 2b3jC1 ARG 97 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 2b3jC1 ARG 97 HG2 -0.11 -0.07 -0.30 -0.04 1.67 1.15 2b3jC1 ARG 97 HG3 -0.04 0.06 -0.04 -0.04 1.67 1.61 2b3jC1 ARG 97 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2b3jC1 ARG 97 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.11 2b3jC1 VAL 98 H -0.01 0.81 0.33 -0.55 8.24 8.82 2b3jC1 VAL 98 HA -0.07 0.18 1.09 -0.75 4.13 4.58 2b3jC1 VAL 98 HB 0.07 0.03 0.13 -0.04 2.12 2.30 2b3jC1 VAL 98 HG13 0.12 -0.03 -0.18 -0.04 0.97 0.84 2b3jC1 VAL 98 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 2b3jC1 VAL 99 H -0.16 0.95 0.41 -0.55 8.24 8.89 2b3jC1 VAL 99 HA -0.08 0.36 1.12 -0.75 4.13 4.77 2b3jC1 VAL 99 HB -0.47 -0.03 0.15 -0.04 2.12 1.74 2b3jC1 VAL 99 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.87 2b3jC1 VAL 99 HG23 -0.21 -0.02 -0.19 -0.04 0.95 0.49 2b3jC1 TYR 100 H -0.19 0.58 0.36 -0.55 8.29 8.48 2b3jC1 TYR 100 HA 0.06 0.35 1.13 -0.75 4.56 5.35 2b3jC1 TYR 100 HB2 0.04 -0.03 -0.27 -0.04 3.06 2.76 2b3jC1 TYR 100 HB3 0.03 -0.02 -0.21 -0.04 2.98 2.74 2b3jC1 TYR 100 HD2 0.02 0.05 -0.43 -0.04 7.15 6.75 2b3jC1 TYR 100 HE2 0.02 0.06 -0.18 -0.04 6.85 6.71 2b3jC1 GLY 101 H 0.22 0.34 0.10 -0.55 8.43 8.54 2b3jC1 GLY 101 HA2 0.08 0.09 0.50 -0.51 4.01 4.17 2b3jC1 GLY 101 HA3 0.12 0.09 0.35 -0.51 4.01 4.06 2b3jC1 ALA 102 H 0.14 0.52 0.22 -0.55 8.40 8.73 2b3jC1 ALA 102 HA 0.12 0.09 0.78 -0.75 4.34 4.56 2b3jC1 ALA 102 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 2b3jC1 ASP 103 H 0.12 0.14 0.18 -0.55 8.40 8.29 2b3jC1 ASP 103 HA 0.19 0.06 0.50 -0.75 4.63 4.62 2b3jC1 ASP 103 HB2 0.07 0.03 -0.01 -0.04 2.71 2.76 2b3jC1 ASP 103 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.69 2b3jC1 ASP 104 H -0.02 0.15 0.05 -0.55 8.40 8.03 2b3jC1 ASP 104 HA 0.00 0.28 0.84 -0.75 4.63 5.00 2b3jC1 ASP 104 HB2 -0.04 0.12 -0.02 -0.04 2.71 2.73 2b3jC1 ASP 104 HB3 -0.05 -0.08 0.20 -0.04 2.70 2.73 2b3jC1 PRO 105 HA 0.01 0.10 0.42 -0.51 4.44 4.45 2b3jC1 PRO 105 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 2b3jC1 PRO 105 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 2b3jC1 PRO 105 HG2 0.02 0.10 0.02 -0.04 2.03 2.12 2b3jC1 PRO 105 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 2b3jC1 PRO 105 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2b3jC1 PRO 105 HD3 0.02 0.26 -0.33 -0.04 3.65 3.57 2b3jC1 LYS 106 H -0.01 0.02 -0.20 -0.55 8.42 7.67 2b3jC1 LYS 106 HA -0.01 0.26 0.72 -0.75 4.32 4.53 2b3jC1 GLY 107 H -0.01 -0.07 -0.08 -0.55 8.43 7.73 2b3jC1 GLY 107 HA2 0.00 0.32 0.93 -0.51 4.01 4.74 2b3jC1 GLY 107 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.74 2b3jC1 GLY 108 H -0.02 0.46 0.08 -0.55 8.43 8.41 2b3jC1 GLY 108 HA2 -0.06 0.15 0.31 -0.51 4.01 3.90 2b3jC1 GLY 108 HA3 -0.06 -0.04 0.40 -0.51 4.01 3.80 2b3jC1 CYS 109 H -0.04 0.70 0.24 -0.55 8.50 8.85 2b3jC1 CYS 109 HA 0.01 0.17 0.90 -0.75 4.58 4.90 2b3jC1 CYS 109 HB2 0.02 0.02 -0.29 -0.04 2.97 2.68 2b3jC1 CYS 109 HB3 0.03 -0.06 0.08 -0.04 2.97 2.98 2b3jC1 SER 110 H -0.05 0.02 -0.13 -0.55 8.46 7.76 2b3jC1 SER 110 HA 0.04 0.05 0.89 -0.75 4.49 4.72 2b3jC1 SER 110 HB2 -0.16 -0.05 0.09 -0.04 3.95 3.80 2b3jC1 SER 110 HB3 0.10 0.08 0.15 -0.04 3.93 4.21 2b3jC1 GLY 111 H 0.03 0.67 -0.07 -0.55 8.43 8.51 2b3jC1 GLY 111 HA2 0.06 0.05 0.14 -0.51 4.01 3.75 2b3jC1 GLY 111 HA3 0.12 0.17 0.66 -0.51 4.01 4.45 2b3jC1 SER 112 H 0.02 -0.09 -0.11 -0.55 8.46 7.73 2b3jC1 SER 112 HA 0.03 0.19 0.56 -0.75 4.49 4.51 2b3jC1 SER 112 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 2b3jC1 SER 112 HB3 0.01 0.12 0.00 -0.04 3.93 4.02 2b3jC1 LEU 113 H 0.00 0.52 0.20 -0.55 8.37 8.54 2b3jC1 LEU 113 HA 0.01 0.12 0.52 -0.75 4.35 4.25 2b3jC1 LEU 113 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2b3jC1 LEU 113 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 2b3jC1 LEU 113 HG 0.00 -0.10 -0.22 -0.04 1.64 1.29 2b3jC1 LEU 113 HD13 0.00 0.08 -0.07 -0.04 0.93 0.90 2b3jC1 LEU 113 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 2b3jC1 MET 114 H 0.01 0.19 -0.10 -0.55 8.47 8.02 2b3jC1 MET 114 HA -0.00 0.18 0.24 -0.75 4.52 4.19 2b3jC1 MET 114 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 2b3jC1 MET 114 HB3 0.00 0.23 -0.14 -0.04 2.03 2.08 2b3jC1 MET 114 HG2 0.01 -0.07 -0.21 -0.04 2.63 2.32 2b3jC1 MET 114 HG3 0.02 -0.07 -0.33 -0.04 2.56 2.14 2b3jC1 MET 114 HE3 0.01 0.02 -0.12 -0.04 2.10 1.97 2b3jC1 ASN 115 H -0.01 0.30 -0.11 -0.55 8.53 8.16 2b3jC1 ASN 115 HA 0.03 0.06 0.57 -0.75 4.76 4.67 2b3jC1 ASN 115 HB2 0.02 0.06 -0.24 -0.04 2.88 2.68 2b3jC1 ASN 115 HB3 -0.00 0.10 0.08 -0.04 2.79 2.92 2b3jC1 ASN 115 HD21 0.05 0.07 -0.14 -0.04 7.03 6.98 2b3jC1 ASN 115 HD22 0.03 0.05 -0.11 -0.04 7.74 7.67 2b3jC1 LEU 116 H 0.04 0.66 0.07 -0.55 8.37 8.59 2b3jC1 LEU 116 HA -0.02 0.09 0.42 -0.75 4.35 4.09 2b3jC1 LEU 116 HB2 0.11 0.03 0.01 -0.04 1.64 1.75 2b3jC1 LEU 116 HB3 0.28 0.04 0.04 -0.04 1.64 1.97 2b3jC1 LEU 116 HG 0.05 -0.04 -0.04 -0.04 1.64 1.57 2b3jC1 LEU 116 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 2b3jC1 LEU 116 HD23 0.10 0.01 -0.05 -0.04 0.89 0.90 2b3jC1 LEU 117 H 0.06 0.00 -0.44 -0.55 8.37 7.45 2b3jC1 LEU 117 HA 0.15 0.24 0.65 -0.75 4.35 4.63 2b3jC1 LEU 117 HB2 0.07 0.01 -0.06 -0.04 1.64 1.63 2b3jC1 LEU 117 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 2b3jC1 LEU 117 HG 0.08 -0.10 -0.00 -0.04 1.64 1.58 2b3jC1 LEU 117 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 2b3jC1 LEU 117 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2b3jC1 GLN 118 H 0.00 0.29 -0.43 -0.55 8.47 7.78 2b3jC1 GLN 118 HA -0.01 0.21 0.75 -0.75 4.36 4.55 2b3jC1 GLN 118 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 2b3jC1 GLN 118 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2b3jC1 GLN 118 HG2 0.03 -0.24 -0.47 -0.04 2.40 1.67 2b3jC1 GLN 118 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.26 2b3jC1 GLN 118 HE21 0.00 -0.01 0.11 -0.04 6.97 7.03 2b3jC1 GLN 118 HE22 0.01 -0.08 0.02 -0.04 7.69 7.60 2b3jC1 GLN 119 H -0.07 0.29 -0.20 -0.55 8.47 7.94 2b3jC1 GLN 119 HA -0.22 0.11 0.79 -0.75 4.36 4.29 2b3jC1 GLN 119 HB2 -0.97 0.11 0.15 -0.04 2.15 1.40 2b3jC1 GLN 119 HB3 -0.97 -0.11 0.01 -0.04 2.02 0.92 2b3jC1 GLN 119 HG2 -0.32 -0.02 -0.01 -0.04 2.40 2.00 2b3jC1 GLN 119 HG3 -1.16 0.02 0.03 -0.04 2.39 1.24 2b3jC1 GLN 119 HE21 -0.22 0.02 -0.01 -0.04 6.97 6.72 2b3jC1 GLN 119 HE22 -0.57 -0.03 -0.01 -0.04 7.69 7.04 2b3jC1 SER 120 H -0.10 0.19 0.14 -0.55 8.46 8.14 2b3jC1 SER 120 HA -0.03 0.14 0.28 -0.75 4.49 4.13 2b3jC1 SER 120 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2b3jC1 SER 120 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2b3jC1 ASN 121 H -0.12 -0.04 -0.34 -0.55 8.53 7.49 2b3jC1 ASN 121 HA 0.04 0.17 0.56 -0.75 4.76 4.78 2b3jC1 ASN 121 HB2 -0.03 -0.05 -0.01 -0.04 2.88 2.74 2b3jC1 ASN 121 HB3 0.09 0.02 0.06 -0.04 2.79 2.92 2b3jC1 ASN 121 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2b3jC1 ASN 121 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.63 2b3jC1 PHE 122 H 0.08 0.37 -0.35 -0.55 8.34 7.89 2b3jC1 PHE 122 HA 0.03 0.07 0.65 -0.75 4.62 4.61 2b3jC1 PHE 122 HB2 0.03 0.20 0.11 -0.04 3.15 3.45 2b3jC1 PHE 122 HB3 0.06 -0.04 0.09 -0.04 3.06 3.12 2b3jC1 PHE 122 HD2 0.03 0.13 -0.12 -0.04 7.28 7.27 2b3jC1 PHE 122 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 2b3jC1 PHE 122 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2b3jC1 ASN 123 H 0.12 0.11 0.12 -0.55 8.53 8.34 2b3jC1 ASN 123 HA 0.10 0.16 0.48 -0.75 4.76 4.75 2b3jC1 ASN 123 HB2 0.08 0.00 0.15 -0.04 2.88 3.08 2b3jC1 ASN 123 HB3 0.07 -0.02 0.09 -0.04 2.79 2.90 2b3jC1 ASN 123 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 2b3jC1 ASN 123 HD22 0.09 -0.02 0.01 -0.04 7.74 7.78 2b3jC1 HIS 124 H 0.23 0.07 -0.52 -0.55 8.41 7.65 2b3jC1 HIS 124 HA 0.07 0.10 0.56 -0.75 4.63 4.61 2b3jC1 HIS 124 HB2 0.07 0.07 -0.17 -0.04 3.26 3.19 2b3jC1 HIS 124 HB3 0.07 -0.02 0.01 -0.04 3.20 3.22 2b3jC1 HIS 124 HD2 0.07 -0.14 -0.42 -0.04 6.97 6.44 2b3jC1 HIS 124 HE1 0.01 -0.00 -0.36 -0.04 7.75 7.35 2b3jC1 ARG 125 H -0.51 0.26 0.14 -0.55 8.46 7.79 2b3jC1 ARG 125 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2b3jC1 ARG 125 HB2 -0.10 -0.05 -0.03 -0.04 1.90 1.68 2b3jC1 ARG 125 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 2b3jC1 ARG 125 HG2 -0.02 -0.11 -0.30 -0.04 1.67 1.20 2b3jC1 ARG 125 HG3 0.02 0.10 -0.51 -0.04 1.67 1.24 2b3jC1 ARG 125 HD2 -0.07 -0.07 -0.16 -0.04 3.22 2.88 2b3jC1 ARG 125 HD3 -0.04 -0.04 -0.13 -0.04 3.22 2.98 2b3jC1 ALA 126 H 0.02 0.56 0.29 -0.55 8.40 8.72 2b3jC1 ALA 126 HA -0.02 0.26 1.02 -0.75 4.34 4.84 2b3jC1 ALA 126 HB3 0.14 -0.00 -0.15 -0.04 1.41 1.36 2b3jC1 ILE 127 H 0.01 0.71 0.34 -0.55 8.25 8.75 2b3jC1 ILE 127 HA -0.01 0.05 0.61 -0.75 4.18 4.08 2b3jC1 ILE 127 HB -0.01 -0.03 0.30 -0.04 1.89 2.11 2b3jC1 ILE 127 HG12 -0.01 -0.02 0.06 -0.04 1.49 1.48 2b3jC1 ILE 127 HG13 -0.01 0.12 0.15 -0.04 1.21 1.42 2b3jC1 ILE 127 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2b3jC1 ILE 127 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.84 2b3jC1 VAL 128 H -0.00 0.20 0.16 -0.55 8.24 8.06 2b3jC1 VAL 128 HA 0.02 0.29 1.11 -0.75 4.13 4.80 2b3jC1 VAL 128 HB 0.03 -0.02 0.12 -0.04 2.12 2.22 2b3jC1 VAL 128 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 2b3jC1 VAL 128 HG23 0.07 0.03 -0.26 -0.04 0.95 0.76 2b3jC1 ASP 129 H -0.07 0.75 0.37 -0.55 8.40 8.91 2b3jC1 ASP 129 HA -0.09 0.14 0.97 -0.75 4.63 4.89 2b3jC1 ASP 129 HB2 -0.06 -0.02 0.15 -0.04 2.71 2.74 2b3jC1 ASP 129 HB3 -0.06 0.01 0.04 -0.04 2.70 2.66 2b3jC1 LYS 130 H -0.19 0.20 0.20 -0.55 8.42 8.07 2b3jC1 LYS 130 HA -0.63 0.28 1.05 -0.75 4.32 4.27 2b3jC1 LYS 130 HB2 -0.42 -0.01 0.03 -0.04 1.87 1.42 2b3jC1 LYS 130 HB3 -1.14 -0.00 -0.09 -0.04 1.79 0.52 2b3jC1 LYS 130 HG2 -0.18 0.01 0.05 -0.04 1.46 1.30 2b3jC1 LYS 130 HG3 -0.13 0.01 -0.06 -0.04 1.46 1.25 2b3jC1 LYS 130 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2b3jC1 LYS 130 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 2b3jC1 LYS 130 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2b3jC1 LYS 130 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 2b3jC1 GLY 131 H -0.15 0.43 0.26 -0.55 8.43 8.41 2b3jC1 GLY 131 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 2b3jC1 GLY 131 HA3 -0.04 0.09 0.57 -0.51 4.01 4.13 2b3jC1 VAL 132 H -0.01 0.31 -0.19 -0.55 8.24 7.80 2b3jC1 VAL 132 HA 0.03 0.06 0.50 -0.75 4.13 3.97 2b3jC1 VAL 132 HB 0.10 0.01 -0.11 -0.04 2.12 2.08 2b3jC1 VAL 132 HG13 0.09 0.00 -0.30 -0.04 0.97 0.73 2b3jC1 VAL 132 HG23 0.05 0.02 -0.16 -0.04 0.95 0.83 2b3jC1 LEU 133 H 0.03 0.20 0.21 -0.55 8.37 8.26 2b3jC1 LEU 133 HA 0.02 0.02 0.34 -0.75 4.35 3.97 2b3jC1 LEU 133 HB2 0.05 0.19 -0.32 -0.04 1.64 1.51 2b3jC1 LEU 133 HB3 0.03 -0.09 0.22 -0.04 1.64 1.76 2b3jC1 LEU 133 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 2b3jC1 LEU 133 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2b3jC1 LEU 133 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 2b3jC1 LYS 134 H 0.03 0.38 -0.30 -0.55 8.42 7.97 2b3jC1 LYS 134 HA 0.05 0.04 0.02 -0.75 4.32 3.69 2b3jC1 LYS 134 HB2 0.03 0.13 0.05 -0.04 1.87 2.03 2b3jC1 LYS 134 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 2b3jC1 LYS 134 HG2 0.04 -0.04 -0.17 -0.04 1.46 1.25 2b3jC1 LYS 134 HG3 0.06 0.01 0.01 -0.04 1.46 1.50 2b3jC1 LYS 134 HD2 0.02 0.04 0.08 -0.04 1.69 1.79 2b3jC1 LYS 134 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 2b3jC1 LYS 134 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2b3jC1 LYS 134 HE3 0.06 -0.14 0.10 -0.04 2.99 2.97 2b3jC1 GLU 135 H 0.02 0.12 -0.12 -0.55 8.60 8.07 2b3jC1 GLU 135 HA 0.03 0.09 0.42 -0.75 4.29 4.08 2b3jC1 ALA 136 H 0.02 0.08 -0.19 -0.55 8.40 7.76 2b3jC1 ALA 136 HA 0.02 0.08 0.45 -0.75 4.34 4.13 2b3jC1 ALA 136 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2b3jC1 CYS 137 H 0.04 0.55 -0.09 -0.55 8.50 8.45 2b3jC1 CYS 137 HA 0.03 0.03 0.48 -0.75 4.58 4.36 2b3jC1 CYS 137 HB2 0.06 0.02 0.17 -0.04 2.97 3.18 2b3jC1 CYS 137 HB3 0.06 0.15 0.22 -0.04 2.97 3.36 2b3jC1 SER 138 H 0.05 0.61 -0.06 -0.55 8.46 8.51 2b3jC1 SER 138 HA 0.06 0.01 0.55 -0.75 4.49 4.35 2b3jC1 SER 138 HB2 0.05 0.00 0.18 -0.04 3.95 4.15 2b3jC1 SER 138 HB3 0.04 0.07 0.20 -0.04 3.93 4.21 2b3jC1 THR 139 H 0.04 0.66 -0.04 -0.55 8.28 8.39 2b3jC1 THR 139 HA 0.05 -0.04 0.41 -0.75 4.39 4.05 2b3jC1 THR 139 HB 0.03 0.10 0.18 -0.04 4.32 4.58 2b3jC1 THR 139 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.14 2b3jC1 LEU 140 H 0.04 0.39 -0.38 -0.55 8.37 7.86 2b3jC1 LEU 140 HA 0.03 0.02 0.43 -0.75 4.35 4.07 2b3jC1 LEU 140 HB2 0.02 0.28 0.25 -0.04 1.64 2.14 2b3jC1 LEU 140 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 2b3jC1 LEU 140 HG 0.01 0.07 0.07 -0.04 1.64 1.74 2b3jC1 LEU 140 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 2b3jC1 LEU 140 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2b3jC1 LEU 141 H 0.07 0.34 -0.03 -0.55 8.37 8.20 2b3jC1 LEU 141 HA 0.11 0.05 0.53 -0.75 4.35 4.30 2b3jC1 LEU 141 HB2 0.12 0.12 0.25 -0.04 1.64 2.09 2b3jC1 LEU 141 HB3 0.27 -0.04 -0.01 -0.04 1.64 1.82 2b3jC1 LEU 141 HG 0.19 -0.05 0.04 -0.04 1.64 1.77 2b3jC1 LEU 141 HD13 0.01 0.04 0.05 -0.04 0.93 0.99 2b3jC1 LEU 141 HD23 0.08 -0.02 0.04 -0.04 0.89 0.95 2b3jC1 THR 142 H 0.12 0.52 0.03 -0.55 8.28 8.40 2b3jC1 THR 142 HA 0.18 0.01 0.44 -0.75 4.39 4.26 2b3jC1 THR 142 HB 0.07 0.04 0.15 -0.04 4.32 4.55 2b3jC1 THR 142 HG23 0.06 -0.00 -0.09 -0.04 1.22 1.15 2b3jC1 THR 143 H 0.08 0.66 -0.06 -0.55 8.28 8.42 2b3jC1 THR 143 HA 0.05 -0.02 0.39 -0.75 4.39 4.06 2b3jC1 THR 143 HB 0.06 0.14 0.16 -0.04 4.32 4.64 2b3jC1 THR 143 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2b3jC1 PHE 144 H 0.16 0.41 -0.29 -0.55 8.34 8.07 2b3jC1 PHE 144 HA -0.11 0.03 0.42 -0.75 4.62 4.20 2b3jC1 PHE 144 HB2 -0.16 0.13 0.24 -0.04 3.15 3.32 2b3jC1 PHE 144 HB3 -0.32 0.07 0.29 -0.04 3.06 3.06 2b3jC1 PHE 144 HD2 -0.91 -0.02 0.01 -0.04 7.28 6.32 2b3jC1 PHE 144 HE2 -0.32 -0.01 -0.08 -0.04 7.38 6.93 2b3jC1 PHE 144 HZ -0.15 0.12 -0.29 -0.04 7.32 6.96 2b3jC1 PHE 145 H 0.14 0.58 0.05 -0.55 8.34 8.56 2b3jC1 PHE 145 HA -0.24 0.02 0.53 -0.75 4.62 4.18 2b3jC1 PHE 145 HB2 0.04 0.09 0.15 -0.04 3.15 3.39 2b3jC1 PHE 145 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 2b3jC1 PHE 145 HD2 0.06 0.09 0.04 -0.04 7.28 7.44 2b3jC1 PHE 145 HE2 0.13 -0.03 0.01 -0.04 7.38 7.45 2b3jC1 PHE 145 HZ 0.14 -0.06 0.01 -0.04 7.32 7.37 2b3jC1 LYS 146 H 0.08 0.58 -0.16 -0.55 8.42 8.37 2b3jC1 LYS 146 HA 0.03 -0.01 0.43 -0.75 4.32 4.02 2b3jC1 ASN 147 H -0.08 0.52 -0.22 -0.55 8.53 8.21 2b3jC1 ASN 147 HA -0.05 0.00 0.44 -0.75 4.76 4.39 2b3jC1 ASN 147 HB2 -0.14 0.21 0.23 -0.04 2.88 3.14 2b3jC1 ASN 147 HB3 -0.13 -0.02 -0.04 -0.04 2.79 2.56 2b3jC1 ASN 147 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 2b3jC1 ASN 147 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.71 2b3jC1 LEU 148 H -0.27 0.38 -0.10 -0.55 8.37 7.83 2b3jC1 LEU 148 HA -0.17 0.04 0.37 -0.75 4.35 3.84 2b3jC1 LEU 148 HB2 -0.18 0.05 0.24 -0.04 1.64 1.70 2b3jC1 LEU 148 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 2b3jC1 LEU 148 HG -0.86 0.08 0.02 -0.04 1.64 0.84 2b3jC1 LEU 148 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.67 2b3jC1 LEU 148 HD23 -0.17 0.00 -0.00 -0.04 0.89 0.68 2b3jC1 ARG 149 H -0.02 0.52 -0.05 -0.55 8.46 8.36 2b3jC1 ARG 149 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 2b3jC1 ARG 149 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 2b3jC1 ARG 149 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 2b3jC1 ARG 149 HG2 0.03 -0.09 0.05 -0.04 1.67 1.62 2b3jC1 ARG 149 HG3 0.04 0.31 0.19 -0.04 1.67 2.16 2b3jC1 ARG 149 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 2b3jC1 ARG 149 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 2b3jC1 ALA 150 H -0.03 0.51 -0.21 -0.55 8.40 8.12 2b3jC1 ALA 150 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 2b3jC1 ALA 150 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2b3jC1 ASN 151 H -0.04 0.53 -0.29 -0.55 8.53 8.18 2b3jC1 ASN 151 HA -0.02 0.03 0.57 -0.75 4.76 4.58 2b3jC1 ASN 151 HB2 -0.06 0.14 0.16 -0.04 2.88 3.08 2b3jC1 ASN 151 HB3 -0.03 -0.11 0.21 -0.04 2.79 2.82 2b3jC1 ASN 151 HD21 -0.04 -0.13 -0.00 -0.04 7.03 6.82 2b3jC1 ASN 151 HD22 -0.06 0.48 0.07 -0.04 7.74 8.18 2b3jC1 LYS 152 H -0.02 0.57 -0.67 -0.55 8.42 7.75 2b3jC1 LYS 152 HA -0.01 0.18 0.78 -0.75 4.32 4.51 2b3jC1 LYS 152 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 2b3jC1 LYS 152 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 2b3jC1 LYS 152 HG2 -0.02 0.07 -0.24 -0.04 1.46 1.24 2b3jC1 LYS 152 HG3 -0.03 0.44 -0.26 -0.04 1.46 1.57 2b3jC1 LYS 152 HD2 -0.00 -0.07 -0.11 -0.04 1.69 1.46 2b3jC1 LYS 152 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2b3jC1 LYS 152 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.91 2b3jC1 LYS 152 HE3 -0.03 -0.05 -0.11 -0.04 2.99 2.77