============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 7 1.000 -4.260 -31.681 13.010 -99.200 -91.000 HIS 10 0.900 -6.879 -32.165 6.260 -99.200 -91.000 PHE 18 1.000 -7.464 -18.646 6.648 -99.200 -91.000 HIS 23 0.900 -2.216 -12.617 -1.214 -99.200 -91.000 TRP 27 1.040 -5.038 -10.098 -4.558 -99.200 -91.000 TRP6 27 1.020 -4.562 -12.304 -5.267 -99.200 -91.000 TYR 28 0.840 -11.283 -11.117 -7.296 -99.200 -91.000 HIS 32 0.900 -18.686 3.459 2.638 -99.200 -91.000 PHE 34 1.000 -9.500 -1.984 -1.134 -99.200 -91.000 PHE 35 1.000 -8.393 2.631 1.330 -99.200 -91.000 TYR 45 0.840 -0.305 -14.419 1.541 -99.200 -91.000 PHE 48 1.000 -4.304 -17.903 10.197 -99.200 -91.000 PHE 67 1.000 -0.307 -33.830 1.773 -99.200 -91.000 PHE 73 1.000 0.337 -27.128 -0.626 -99.200 -91.000 TYR 84 0.840 -15.247 -11.808 -6.269 -99.200 -91.000 TYR 108 0.840 -4.653 -25.315 13.451 -99.200 -91.000 PHE 130 1.000 0.730 -22.687 14.684 -99.200 -91.000 HIS 137 0.900 -6.457 -13.297 13.574 -99.200 -91.000 TRP 139 1.040 -13.627 -10.663 20.565 -99.200 -91.000 TRP6 139 1.020 -11.580 -9.483 20.905 -99.200 -91.000 PHE 141 1.000 -10.898 -10.920 10.565 -99.200 -91.000 PHE 144 1.000 -15.661 -5.943 9.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjyB1 SER 6 HA 0.04 -0.01 0.14 -0.75 4.49 3.91 2bjyB1 SER 6 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2bjyB1 SER 6 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2bjyB1 VAL 7 H 0.04 0.07 0.09 -0.55 8.24 7.89 2bjyB1 VAL 7 HA 0.00 0.34 1.27 -0.75 4.13 4.99 2bjyB1 VAL 7 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2bjyB1 VAL 7 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2bjyB1 VAL 7 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 2bjyB1 ASP 8 H 0.05 0.11 0.13 -0.55 8.40 8.15 2bjyB1 ASP 8 HA 0.02 0.24 0.86 -0.75 4.63 5.00 2bjyB1 ASP 8 HB2 0.02 0.16 0.03 -0.04 2.71 2.87 2bjyB1 ASP 8 HB3 0.04 -0.02 0.16 -0.04 2.70 2.83 2bjyB1 THR 9 H 0.02 0.27 0.08 -0.55 8.28 8.10 2bjyB1 THR 9 HA 0.09 0.11 0.40 -0.75 4.39 4.24 2bjyB1 THR 9 HB 0.02 0.03 0.13 -0.04 4.32 4.46 2bjyB1 THR 9 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 2bjyB1 LYS 10 H 0.03 0.13 -0.13 -0.55 8.42 7.90 2bjyB1 LYS 10 HA 0.01 0.09 0.33 -0.75 4.32 4.00 2bjyB1 LYS 10 HB2 0.00 -0.03 0.07 -0.04 1.87 1.88 2bjyB1 LYS 10 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.72 2bjyB1 LYS 10 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2bjyB1 LYS 10 HG3 0.00 -0.06 0.02 -0.04 1.46 1.39 2bjyB1 LYS 10 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 2bjyB1 LYS 10 HD3 -0.01 0.22 -0.24 -0.04 1.68 1.61 2bjyB1 LYS 10 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 2bjyB1 LYS 10 HE3 0.00 -0.12 0.02 -0.04 2.99 2.86 2bjyB1 GLU 11 H 0.04 0.04 -0.24 -0.55 8.60 7.90 2bjyB1 GLU 11 HA 0.01 0.06 0.39 -0.75 4.29 3.99 2bjyB1 GLU 11 HB2 0.07 -0.05 0.15 -0.04 2.09 2.22 2bjyB1 GLU 11 HB3 0.08 0.08 0.05 -0.04 1.99 2.16 2bjyB1 GLU 11 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 2bjyB1 GLU 11 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 2bjyB1 PHE 12 H 0.19 0.58 -0.12 -0.55 8.34 8.43 2bjyB1 PHE 12 HA 0.05 0.08 0.43 -0.75 4.62 4.42 2bjyB1 PHE 12 HB2 0.00 0.06 -0.01 -0.04 3.15 3.16 2bjyB1 PHE 12 HB3 -0.00 0.03 0.11 -0.04 3.06 3.15 2bjyB1 PHE 12 HD2 -0.01 0.05 -0.10 -0.04 7.28 7.18 2bjyB1 PHE 12 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.26 2bjyB1 PHE 12 HZ 0.06 -0.04 -0.19 -0.04 7.32 7.11 2bjyB1 LEU 13 H 0.14 0.73 -0.01 -0.55 8.37 8.68 2bjyB1 LEU 13 HA -0.14 0.00 0.51 -0.75 4.35 3.97 2bjyB1 LEU 13 HB2 0.04 0.18 0.17 -0.04 1.64 1.98 2bjyB1 LEU 13 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2bjyB1 LEU 13 HG 0.05 0.01 0.05 -0.04 1.64 1.70 2bjyB1 LEU 13 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.07 2bjyB1 LEU 13 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 2bjyB1 ASN 14 H -0.07 0.65 -0.11 -0.55 8.53 8.46 2bjyB1 ASN 14 HA -0.16 -0.03 0.37 -0.75 4.76 4.18 2bjyB1 ASN 14 HB2 -0.27 0.17 0.11 -0.04 2.88 2.84 2bjyB1 ASN 14 HB3 -0.41 0.07 0.05 -0.04 2.79 2.46 2bjyB1 ASN 14 HD21 -1.04 0.15 0.11 -0.04 7.03 6.22 2bjyB1 ASN 14 HD22 -0.88 -0.01 0.01 -0.04 7.74 6.83 2bjyB1 HIS 15 H 0.08 0.53 -0.20 -0.55 8.41 8.28 2bjyB1 HIS 15 HA 0.20 0.04 0.43 -0.75 4.63 4.54 2bjyB1 HIS 15 HB2 0.04 0.07 0.16 -0.04 3.26 3.50 2bjyB1 HIS 15 HB3 -0.18 0.17 0.17 -0.04 3.20 3.32 2bjyB1 HIS 15 HD2 -0.11 -0.01 -0.17 -0.04 6.97 6.65 2bjyB1 HIS 15 HE1 0.02 0.06 -0.01 -0.04 7.75 7.77 2bjyB1 GLN 16 H -0.16 0.41 -0.29 -0.55 8.47 7.88 2bjyB1 GLN 16 HA -0.07 -0.01 0.68 -0.75 4.36 4.21 2bjyB1 GLN 16 HB2 -0.18 0.09 0.14 -0.04 2.15 2.16 2bjyB1 GLN 16 HB3 0.05 -0.08 0.08 -0.04 2.02 2.02 2bjyB1 GLN 16 HG2 -0.98 0.29 0.02 -0.04 2.40 1.70 2bjyB1 GLN 16 HG3 -0.36 -0.04 -0.03 -0.04 2.39 1.92 2bjyB1 GLN 16 HE21 0.22 -0.03 -0.06 -0.04 6.97 7.06 2bjyB1 GLN 16 HE22 -0.44 0.09 -0.07 -0.04 7.69 7.23 2bjyB1 VAL 17 H -0.04 0.51 -0.08 -0.55 8.24 8.08 2bjyB1 VAL 17 HA -0.10 0.01 0.45 -0.75 4.13 3.73 2bjyB1 VAL 17 HB 0.07 0.11 0.21 -0.04 2.12 2.47 2bjyB1 VAL 17 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2bjyB1 VAL 17 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.90 2bjyB1 ALA 18 H 0.11 0.52 -0.14 -0.55 8.40 8.34 2bjyB1 ALA 18 HA -0.11 -0.07 0.39 -0.75 4.34 3.79 2bjyB1 ALA 18 HB3 0.03 0.11 0.09 -0.04 1.41 1.60 2bjyB1 ASN 19 H -0.20 0.65 -0.01 -0.55 8.53 8.43 2bjyB1 ASN 19 HA -0.14 -0.05 0.46 -0.75 4.76 4.27 2bjyB1 ASN 19 HB2 -0.10 0.10 0.30 -0.04 2.88 3.14 2bjyB1 ASN 19 HB3 -0.09 -0.02 0.05 -0.04 2.79 2.69 2bjyB1 ASN 19 HD21 0.21 -0.00 0.01 -0.04 7.03 7.21 2bjyB1 ASN 19 HD22 0.07 0.02 0.00 -0.04 7.74 7.79 2bjyB1 LEU 20 H -0.09 0.76 -0.00 -0.55 8.37 8.49 2bjyB1 LEU 20 HA 0.04 -0.06 0.43 -0.75 4.35 4.01 2bjyB1 LEU 20 HB2 -0.08 0.31 0.21 -0.04 1.64 2.05 2bjyB1 LEU 20 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 2bjyB1 LEU 20 HG 0.11 0.04 0.08 -0.04 1.64 1.83 2bjyB1 LEU 20 HD13 0.19 -0.02 0.01 -0.04 0.93 1.07 2bjyB1 LEU 20 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 2bjyB1 ASN 21 H -0.34 0.58 -0.17 -0.55 8.53 8.06 2bjyB1 ASN 21 HA -0.23 0.01 0.54 -0.75 4.76 4.33 2bjyB1 ASN 21 HB2 -0.96 0.11 0.10 -0.04 2.88 2.09 2bjyB1 ASN 21 HB3 -0.24 -0.09 0.00 -0.04 2.79 2.42 2bjyB1 ASN 21 HD21 -0.47 -0.08 -0.04 -0.04 7.03 6.41 2bjyB1 ASN 21 HD22 -0.87 0.68 0.09 -0.04 7.74 7.61 2bjyB1 VAL 22 H -0.12 0.56 -0.06 -0.55 8.24 8.08 2bjyB1 VAL 22 HA -0.00 -0.01 0.50 -0.75 4.13 3.86 2bjyB1 VAL 22 HB -0.04 0.09 0.11 -0.04 2.12 2.24 2bjyB1 VAL 22 HG13 -0.00 0.02 -0.30 -0.04 0.97 0.66 2bjyB1 VAL 22 HG23 0.01 0.03 -0.05 -0.04 0.95 0.89 2bjyB1 PHE 23 H 0.03 0.71 -0.01 -0.55 8.34 8.52 2bjyB1 PHE 23 HA -0.18 0.01 0.35 -0.75 4.62 4.05 2bjyB1 PHE 23 HB2 -0.23 0.03 0.04 -0.04 3.15 2.96 2bjyB1 PHE 23 HB3 -0.25 0.09 0.13 -0.04 3.06 3.00 2bjyB1 PHE 23 HD2 -0.45 -0.00 0.00 -0.04 7.28 6.79 2bjyB1 PHE 23 HE2 -1.51 -0.00 -0.02 -0.04 7.38 5.81 2bjyB1 PHE 23 HZ -0.65 -0.00 -0.04 -0.04 7.32 6.59 2bjyB1 THR 24 H -0.14 0.75 -0.09 -0.55 8.28 8.25 2bjyB1 THR 24 HA -0.47 -0.03 0.48 -0.75 4.39 3.61 2bjyB1 THR 24 HB -0.25 0.26 0.24 -0.04 4.32 4.54 2bjyB1 THR 24 HG23 -0.37 -0.01 -0.03 -0.04 1.22 0.77 2bjyB1 VAL 25 H -0.09 0.45 -0.28 -0.55 8.24 7.78 2bjyB1 VAL 25 HA -0.02 -0.01 0.43 -0.75 4.13 3.78 2bjyB1 VAL 25 HB 0.01 0.19 0.19 -0.04 2.12 2.47 2bjyB1 VAL 25 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.93 2bjyB1 VAL 25 HG23 0.08 0.00 0.04 -0.04 0.95 1.03 2bjyB1 LYS 26 H -0.07 0.57 -0.12 -0.55 8.42 8.25 2bjyB1 LYS 26 HA -0.03 -0.02 0.45 -0.75 4.32 3.96 2bjyB1 LYS 26 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 2bjyB1 LYS 26 HB3 0.02 0.11 0.14 -0.04 1.79 2.03 2bjyB1 LYS 26 HG2 -0.03 -0.08 -0.05 -0.04 1.46 1.26 2bjyB1 LYS 26 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2bjyB1 LYS 26 HD2 0.12 -0.01 -0.07 -0.04 1.69 1.69 2bjyB1 LYS 26 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.46 2bjyB1 LYS 26 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2bjyB1 LYS 26 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2bjyB1 ILE 27 H -0.32 0.64 -0.15 -0.55 8.25 7.88 2bjyB1 ILE 27 HA -0.32 -0.03 0.41 -0.75 4.18 3.48 2bjyB1 ILE 27 HB -0.36 0.18 0.16 -0.04 1.89 1.82 2bjyB1 ILE 27 HG12 -0.73 -0.07 -0.00 -0.04 1.49 0.65 2bjyB1 ILE 27 HG13 -1.06 0.11 0.01 -0.04 1.21 0.22 2bjyB1 ILE 27 HG23 -0.25 -0.05 -0.05 -0.04 0.93 0.54 2bjyB1 ILE 27 HD13 -1.42 -0.04 -0.24 -0.04 0.88 -0.85 2bjyB1 HIS 28 H -0.30 0.49 -0.13 -0.55 8.41 7.93 2bjyB1 HIS 28 HA -0.90 -0.01 0.51 -0.75 4.63 3.49 2bjyB1 HIS 28 HB2 -0.69 0.12 0.21 -0.04 3.26 2.86 2bjyB1 HIS 28 HB3 -2.68 -0.03 -0.00 -0.04 3.20 0.44 2bjyB1 HIS 28 HD2 -0.15 -0.01 0.00 -0.04 6.97 6.76 2bjyB1 HIS 28 HE1 -0.86 -0.02 -0.01 -0.04 7.75 6.81 2bjyB1 GLN 29 H -0.28 0.63 -0.05 -0.55 8.47 8.22 2bjyB1 GLN 29 HA 0.20 -0.03 0.36 -0.75 4.36 4.14 2bjyB1 GLN 29 HB2 0.10 -0.01 0.12 -0.04 2.15 2.33 2bjyB1 GLN 29 HB3 0.01 0.16 0.23 -0.04 2.02 2.37 2bjyB1 GLN 29 HG2 0.17 -0.01 -0.20 -0.04 2.40 2.32 2bjyB1 GLN 29 HG3 0.30 -0.06 0.05 -0.04 2.39 2.63 2bjyB1 GLN 29 HE21 0.09 0.56 0.13 -0.04 6.97 7.70 2bjyB1 GLN 29 HE22 0.16 -0.16 0.06 -0.04 7.69 7.71 2bjyB1 ILE 30 H -0.14 0.67 -0.12 -0.55 8.25 8.11 2bjyB1 ILE 30 HA -0.00 -0.03 0.36 -0.75 4.18 3.75 2bjyB1 ILE 30 HB -0.16 0.11 0.14 -0.04 1.89 1.94 2bjyB1 ILE 30 HG12 -0.01 -0.10 0.00 -0.04 1.49 1.34 2bjyB1 ILE 30 HG13 -0.05 0.15 0.06 -0.04 1.21 1.33 2bjyB1 ILE 30 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.65 2bjyB1 ILE 30 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.63 2bjyB1 GLY 31 H -0.26 0.59 -0.03 -0.55 8.43 8.18 2bjyB1 GLY 31 HA2 -0.21 -0.05 0.40 -0.51 4.01 3.64 2bjyB1 GLY 31 HA3 -0.26 0.02 0.35 -0.51 4.01 3.61 2bjyB1 TRP 32 H -0.22 0.66 -0.09 -0.55 7.97 7.77 2bjyB1 TRP 32 HA -0.19 0.01 0.46 -0.75 4.62 4.14 2bjyB1 TRP 32 HB2 -0.36 0.07 0.12 -0.04 3.23 3.02 2bjyB1 TRP 32 HB3 -0.55 -0.06 0.01 -0.04 3.23 2.58 2bjyB1 TRP 32 HD1 -0.23 -0.00 -0.06 -0.04 7.22 6.89 2bjyB1 TRP 32 HE1 -0.50 -0.04 -0.01 -0.04 10.20 9.60 2bjyB1 TRP 32 HE3 -0.06 0.02 -0.09 -0.04 7.59 7.41 2bjyB1 TRP 32 HZ2 -0.52 -0.02 -0.01 -0.04 7.44 6.84 2bjyB1 TRP 32 HZ3 0.04 -0.02 -0.04 -0.04 7.13 7.06 2bjyB1 TRP 32 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.11 2bjyB1 TYR 33 H 0.07 0.49 -0.05 -0.55 8.29 8.26 2bjyB1 TYR 33 HA -0.12 0.14 0.72 -0.75 4.56 4.54 2bjyB1 TYR 33 HB2 -0.46 0.13 0.09 -0.04 3.06 2.78 2bjyB1 TYR 33 HB3 -1.11 -0.10 0.07 -0.04 2.98 1.80 2bjyB1 TYR 33 HD2 -0.22 0.08 0.07 -0.04 7.15 7.04 2bjyB1 TYR 33 HE2 0.10 -0.04 0.01 -0.04 6.85 6.88 2bjyB1 MET 34 H 0.05 0.37 -0.14 -0.55 8.47 8.21 2bjyB1 MET 34 HA 0.10 -0.08 0.41 -0.75 4.52 4.20 2bjyB1 MET 34 HB2 0.05 -0.16 0.01 -0.04 2.15 2.01 2bjyB1 MET 34 HB3 -0.01 0.11 0.11 -0.04 2.03 2.20 2bjyB1 MET 34 HG2 -0.11 0.30 0.11 -0.04 2.63 2.89 2bjyB1 MET 34 HG3 -0.11 -0.09 -0.04 -0.04 2.56 2.27 2bjyB1 MET 34 HE3 -0.14 0.00 -0.34 -0.04 2.10 1.57 2bjyB1 ARG 35 H 0.12 0.16 0.27 -0.55 8.46 8.46 2bjyB1 ARG 35 HA 0.10 0.15 0.63 -0.75 4.34 4.47 2bjyB1 ARG 35 HB2 0.08 -0.01 0.09 -0.04 1.90 2.02 2bjyB1 ARG 35 HB3 0.03 -0.10 0.11 -0.04 1.80 1.79 2bjyB1 ARG 35 HG2 -0.01 0.05 0.11 -0.04 1.67 1.78 2bjyB1 ARG 35 HG3 0.08 0.28 -0.25 -0.04 1.67 1.74 2bjyB1 ARG 35 HD2 0.06 -0.05 0.01 -0.04 3.22 3.20 2bjyB1 ARG 35 HD3 0.01 -0.07 0.04 -0.04 3.22 3.15 2bjyB1 GLY 36 H 0.02 0.20 0.17 -0.55 8.43 8.28 2bjyB1 GLY 36 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 2bjyB1 GLY 36 HA3 0.03 0.15 0.92 -0.51 4.01 4.59 2bjyB1 HIS 37 H -0.08 0.20 0.20 -0.55 8.41 8.19 2bjyB1 HIS 37 HA 0.08 0.12 0.36 -0.75 4.63 4.43 2bjyB1 HIS 37 HB2 0.06 0.03 0.14 -0.04 3.26 3.45 2bjyB1 HIS 37 HB3 0.08 0.06 0.14 -0.04 3.20 3.43 2bjyB1 HIS 37 HD2 0.04 -0.04 -0.06 -0.04 6.97 6.87 2bjyB1 HIS 37 HE1 0.02 0.04 0.04 -0.04 7.75 7.81 2bjyB1 ASN 38 H 0.17 0.08 -0.36 -0.55 8.53 7.88 2bjyB1 ASN 38 HA 0.19 0.13 0.60 -0.75 4.76 4.92 2bjyB1 ASN 38 HB2 0.23 0.04 -0.04 -0.04 2.88 3.08 2bjyB1 ASN 38 HB3 0.27 -0.01 0.10 -0.04 2.79 3.11 2bjyB1 ASN 38 HD21 0.14 0.08 -0.03 -0.04 7.03 7.18 2bjyB1 ASN 38 HD22 0.27 -0.01 -0.02 -0.04 7.74 7.93 2bjyB1 PHE 39 H 0.16 0.50 -0.37 -0.55 8.34 8.07 2bjyB1 PHE 39 HA -0.10 0.06 0.21 -0.75 4.62 4.04 2bjyB1 PHE 39 HB2 -0.18 0.05 0.00 -0.04 3.15 2.97 2bjyB1 PHE 39 HB3 -0.54 -0.04 0.06 -0.04 3.06 2.50 2bjyB1 PHE 39 HD2 -0.83 -0.02 -0.25 -0.04 7.28 6.13 2bjyB1 PHE 39 HE2 -0.10 0.11 -0.02 -0.04 7.38 7.33 2bjyB1 PHE 39 HZ -0.06 0.02 0.01 -0.04 7.32 7.25 2bjyB1 PHE 40 H 0.03 0.16 -0.18 -0.55 8.34 7.79 2bjyB1 PHE 40 HA -0.05 0.14 0.42 -0.75 4.62 4.38 2bjyB1 PHE 40 HB2 0.08 -0.01 0.09 -0.04 3.15 3.28 2bjyB1 PHE 40 HB3 0.05 0.04 0.00 -0.04 3.06 3.11 2bjyB1 PHE 40 HD2 0.15 0.02 0.02 -0.04 7.28 7.43 2bjyB1 PHE 40 HE2 0.14 0.02 -0.00 -0.04 7.38 7.50 2bjyB1 PHE 40 HZ 0.04 0.02 -0.00 -0.04 7.32 7.33 2bjyB1 THR 41 H 0.16 0.11 -0.05 -0.55 8.28 7.95 2bjyB1 THR 41 HA 0.05 0.07 0.46 -0.75 4.39 4.22 2bjyB1 THR 41 HB 0.09 0.01 0.12 -0.04 4.32 4.49 2bjyB1 THR 41 HG23 0.12 0.01 0.10 -0.04 1.22 1.41 2bjyB1 LEU 42 H -0.04 0.64 -0.07 -0.55 8.37 8.35 2bjyB1 LEU 42 HA -0.10 0.03 0.45 -0.75 4.35 3.98 2bjyB1 LEU 42 HB2 -0.09 0.25 0.04 -0.04 1.64 1.80 2bjyB1 LEU 42 HB3 -0.14 0.04 -0.13 -0.04 1.64 1.37 2bjyB1 LEU 42 HG -0.18 -0.00 -0.01 -0.04 1.64 1.41 2bjyB1 LEU 42 HD13 -0.67 -0.00 -0.06 -0.04 0.93 0.16 2bjyB1 LEU 42 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 2bjyB1 GLY 43 H -0.24 0.39 -0.30 -0.55 8.43 7.74 2bjyB1 GLY 43 HA2 -0.29 0.05 0.53 -0.51 4.01 3.79 2bjyB1 GLY 43 HA3 -0.39 0.16 0.39 -0.51 4.01 3.66 2bjyB1 GLU 44 H -0.06 0.60 -0.05 -0.55 8.60 8.54 2bjyB1 GLU 44 HA -0.02 0.01 0.44 -0.75 4.29 3.97 2bjyB1 GLU 44 HB2 0.00 0.16 0.21 -0.04 2.09 2.42 2bjyB1 GLU 44 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 2bjyB1 GLU 44 HG2 0.02 -0.05 0.05 -0.04 2.34 2.33 2bjyB1 GLU 44 HG3 0.05 0.05 0.10 -0.04 2.34 2.49 2bjyB1 LYS 45 H -0.04 0.41 -0.20 -0.55 8.42 8.03 2bjyB1 LYS 45 HA 0.02 0.00 0.44 -0.75 4.32 4.02 2bjyB1 LYS 45 HB2 -0.05 0.18 0.14 -0.04 1.87 2.10 2bjyB1 LYS 45 HB3 0.05 0.07 0.07 -0.04 1.79 1.94 2bjyB1 LYS 45 HG2 -0.10 0.00 -0.01 -0.04 1.46 1.31 2bjyB1 LYS 45 HG3 0.16 -0.06 0.07 -0.04 1.46 1.58 2bjyB1 LYS 45 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2bjyB1 LYS 45 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 2bjyB1 LYS 45 HE2 0.10 -0.05 0.02 -0.04 2.99 3.01 2bjyB1 LYS 45 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2bjyB1 MET 46 H -0.08 0.57 -0.23 -0.55 8.47 8.18 2bjyB1 MET 46 HA -0.12 -0.02 0.52 -0.75 4.52 4.15 2bjyB1 MET 46 HB2 -0.16 0.15 0.20 -0.04 2.15 2.30 2bjyB1 MET 46 HB3 -0.18 -0.01 0.03 -0.04 2.03 1.83 2bjyB1 MET 46 HG2 -0.15 0.26 0.04 -0.04 2.63 2.74 2bjyB1 MET 46 HG3 -0.19 -0.03 -0.02 -0.04 2.56 2.28 2bjyB1 MET 46 HE3 -0.17 0.01 -0.14 -0.04 2.10 1.76 2bjyB1 ASP 47 H -0.06 0.49 -0.13 -0.55 8.40 8.14 2bjyB1 ASP 47 HA -0.02 0.02 0.48 -0.75 4.63 4.35 2bjyB1 ASP 47 HB2 -0.01 0.17 0.22 -0.04 2.71 3.04 2bjyB1 ASP 47 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 2bjyB1 ASP 48 H 0.01 0.51 -0.15 -0.55 8.40 8.21 2bjyB1 ASP 48 HA 0.03 0.00 0.37 -0.75 4.63 4.27 2bjyB1 ASP 48 HB2 0.05 0.17 0.16 -0.04 2.71 3.05 2bjyB1 ASP 48 HB3 0.07 -0.06 -0.02 -0.04 2.70 2.64 2bjyB1 LEU 49 H -0.00 0.60 -0.05 -0.55 8.37 8.38 2bjyB1 LEU 49 HA 0.07 -0.02 0.50 -0.75 4.35 4.14 2bjyB1 LEU 49 HB2 -0.12 0.15 0.23 -0.04 1.64 1.86 2bjyB1 LEU 49 HB3 -0.26 -0.01 -0.04 -0.04 1.64 1.29 2bjyB1 LEU 49 HG -0.09 -0.06 0.04 -0.04 1.64 1.49 2bjyB1 LEU 49 HD13 -0.23 0.01 0.01 -0.04 0.93 0.68 2bjyB1 LEU 49 HD23 -0.40 0.00 -0.03 -0.04 0.89 0.42 2bjyB1 TYR 50 H 0.01 0.65 -0.21 -0.55 8.29 8.19 2bjyB1 TYR 50 HA -0.26 -0.02 0.40 -0.75 4.56 3.92 2bjyB1 TYR 50 HB2 -0.31 0.08 0.11 -0.04 3.06 2.90 2bjyB1 TYR 50 HB3 -0.16 0.13 0.17 -0.04 2.98 3.09 2bjyB1 TYR 50 HD2 -0.42 0.05 -0.04 -0.04 7.15 6.70 2bjyB1 TYR 50 HE2 -0.38 0.00 -0.10 -0.04 6.85 6.33 2bjyB1 SER 51 H 0.07 0.52 -0.08 -0.55 8.46 8.42 2bjyB1 SER 51 HA -0.01 0.01 0.47 -0.75 4.49 4.21 2bjyB1 SER 51 HB2 0.02 0.11 0.18 -0.04 3.95 4.21 2bjyB1 SER 51 HB3 0.01 -0.06 0.04 -0.04 3.93 3.89 2bjyB1 GLU 52 H -0.04 0.61 -0.06 -0.55 8.60 8.57 2bjyB1 GLU 52 HA -0.12 0.01 0.31 -0.75 4.29 3.73 2bjyB1 GLU 52 HB2 -0.04 0.07 0.12 -0.04 2.09 2.19 2bjyB1 GLU 52 HB3 -0.19 0.05 0.15 -0.04 1.99 1.95 2bjyB1 GLU 52 HG2 -0.48 -0.05 -0.16 -0.04 2.34 1.61 2bjyB1 GLU 52 HG3 -0.12 -0.03 0.04 -0.04 2.34 2.19 2bjyB1 PHE 53 H -0.03 0.80 0.02 -0.55 8.34 8.58 2bjyB1 PHE 53 HA -0.15 -0.01 0.61 -0.75 4.62 4.31 2bjyB1 PHE 53 HB2 -0.33 0.16 0.10 -0.04 3.15 3.03 2bjyB1 PHE 53 HB3 -0.10 -0.04 0.08 -0.04 3.06 2.96 2bjyB1 PHE 53 HD2 -0.09 0.11 0.08 -0.04 7.28 7.34 2bjyB1 PHE 53 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.22 2bjyB1 PHE 53 HZ 0.19 -0.01 -0.04 -0.04 7.32 7.41 2bjyB1 GLY 54 H -0.21 0.54 -0.20 -0.55 8.43 8.01 2bjyB1 GLY 54 HA2 -0.23 -0.01 0.46 -0.51 4.01 3.72 2bjyB1 GLY 54 HA3 -0.26 0.13 0.33 -0.51 4.01 3.70 2bjyB1 GLU 55 H -0.13 0.66 -0.08 -0.55 8.60 8.51 2bjyB1 GLU 55 HA -0.05 -0.01 0.53 -0.75 4.29 4.01 2bjyB1 GLU 55 HB2 -0.08 0.16 0.19 -0.04 2.09 2.33 2bjyB1 GLU 55 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2bjyB1 GLU 55 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2bjyB1 GLU 55 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.28 2bjyB1 GLN 56 H -0.24 0.65 -0.02 -0.55 8.47 8.31 2bjyB1 GLN 56 HA -0.50 -0.01 0.41 -0.75 4.36 3.51 2bjyB1 GLN 56 HB2 -0.62 0.10 0.15 -0.04 2.15 1.74 2bjyB1 GLN 56 HB3 -0.34 0.10 0.23 -0.04 2.02 1.97 2bjyB1 GLN 56 HG2 -0.53 -0.00 -0.06 -0.04 2.40 1.76 2bjyB1 GLN 56 HG3 -2.75 -0.04 0.04 -0.04 2.39 -0.40 2bjyB1 GLN 56 HE21 -0.30 0.02 0.02 -0.04 6.97 6.67 2bjyB1 GLN 56 HE22 -0.55 0.03 0.00 -0.04 7.69 7.13 2bjyB1 MET 57 H -0.14 0.68 -0.19 -0.55 8.47 8.27 2bjyB1 MET 57 HA -0.08 -0.03 0.34 -0.75 4.52 3.99 2bjyB1 MET 57 HB2 -0.11 0.14 0.14 -0.04 2.15 2.28 2bjyB1 MET 57 HB3 -0.12 0.15 0.19 -0.04 2.03 2.21 2bjyB1 MET 57 HG2 -0.14 -0.03 0.09 -0.04 2.63 2.50 2bjyB1 MET 57 HG3 -0.20 -0.02 -0.07 -0.04 2.56 2.22 2bjyB1 MET 57 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.96 2bjyB1 ASP 58 H -0.07 0.61 -0.06 -0.55 8.40 8.33 2bjyB1 ASP 58 HA -0.01 -0.01 0.45 -0.75 4.63 4.31 2bjyB1 ASP 58 HB2 -0.02 0.07 0.15 -0.04 2.71 2.86 2bjyB1 ASP 58 HB3 -0.01 0.07 0.15 -0.04 2.70 2.87 2bjyB1 GLU 59 H 0.02 0.72 -0.13 -0.55 8.60 8.66 2bjyB1 GLU 59 HA 0.07 -0.02 0.40 -0.75 4.29 3.99 2bjyB1 GLU 59 HB2 0.26 0.16 0.17 -0.04 2.09 2.63 2bjyB1 GLU 59 HB3 0.28 -0.08 -0.05 -0.04 1.99 2.09 2bjyB1 GLU 59 HG2 0.09 -0.06 0.02 -0.04 2.34 2.35 2bjyB1 GLU 59 HG3 0.08 0.06 0.03 -0.04 2.34 2.47 2bjyB1 VAL 60 H 0.06 0.71 -0.10 -0.55 8.24 8.35 2bjyB1 VAL 60 HA 0.12 -0.03 0.46 -0.75 4.13 3.92 2bjyB1 VAL 60 HB -0.01 0.19 0.15 -0.04 2.12 2.41 2bjyB1 VAL 60 HG13 -0.01 -0.05 -0.11 -0.04 0.97 0.75 2bjyB1 VAL 60 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 2bjyB1 ALA 61 H 0.01 0.65 -0.04 -0.55 8.40 8.46 2bjyB1 ALA 61 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 2bjyB1 ALA 61 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 2bjyB1 GLU 62 H 0.02 0.68 -0.08 -0.55 8.60 8.67 2bjyB1 GLU 62 HA 0.01 0.02 0.46 -0.75 4.29 4.03 2bjyB1 GLU 62 HB2 0.03 0.08 0.13 -0.04 2.09 2.28 2bjyB1 GLU 62 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 2bjyB1 GLU 62 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 2bjyB1 GLU 62 HG3 0.02 0.16 0.08 -0.04 2.34 2.55 2bjyB1 ARG 63 H 0.03 0.54 -0.26 -0.55 8.46 8.22 2bjyB1 ARG 63 HA 0.01 0.01 0.46 -0.75 4.34 4.07 2bjyB1 ARG 63 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 2bjyB1 ARG 63 HB3 0.04 0.10 0.15 -0.04 1.80 2.05 2bjyB1 ARG 63 HG2 0.00 -0.05 -0.06 -0.04 1.67 1.53 2bjyB1 ARG 63 HG3 0.01 -0.03 -0.19 -0.04 1.67 1.42 2bjyB1 ARG 63 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 2bjyB1 ARG 63 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 2bjyB1 LEU 64 H 0.01 0.64 -0.12 -0.55 8.37 8.36 2bjyB1 LEU 64 HA -0.00 -0.05 0.37 -0.75 4.35 3.91 2bjyB1 LEU 64 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 2bjyB1 LEU 64 HB3 -0.02 0.23 0.14 -0.04 1.64 1.95 2bjyB1 LEU 64 HG -0.06 -0.01 -0.42 -0.04 1.64 1.12 2bjyB1 LEU 64 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 2bjyB1 LEU 64 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.54 2bjyB1 LEU 65 H -0.00 0.60 -0.17 -0.55 8.37 8.25 2bjyB1 LEU 65 HA -0.01 0.20 0.47 -0.75 4.35 4.26 2bjyB1 LEU 65 HB2 0.00 0.09 0.22 -0.04 1.64 1.91 2bjyB1 LEU 65 HB3 0.00 -0.02 0.03 -0.04 1.64 1.62 2bjyB1 LEU 65 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2bjyB1 LEU 65 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 2bjyB1 LEU 65 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2bjyB1 ALA 66 H 0.00 0.53 -0.14 -0.55 8.40 8.25 2bjyB1 ALA 66 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2bjyB1 ALA 66 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 2bjyB1 ILE 67 H -0.00 0.38 -0.41 -0.55 8.25 7.67 2bjyB1 ILE 67 HA -0.00 0.16 0.88 -0.75 4.18 4.47 2bjyB1 ILE 67 HB -0.00 -0.07 0.19 -0.04 1.89 1.97 2bjyB1 ILE 67 HG12 0.00 0.20 0.09 -0.04 1.49 1.74 2bjyB1 ILE 67 HG13 -0.00 -0.01 -0.07 -0.04 1.21 1.09 2bjyB1 ILE 67 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2bjyB1 ILE 67 HD13 0.01 -0.06 -0.09 -0.04 0.88 0.70 2bjyB1 GLY 68 H -0.00 0.53 -0.23 -0.55 8.43 8.18 2bjyB1 GLY 68 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 2bjyB1 GLY 68 HA3 -0.00 0.03 0.61 -0.51 4.01 4.13 2bjyB1 GLY 69 H -0.01 0.51 -0.01 -0.55 8.43 8.37 2bjyB1 GLY 69 HA2 -0.03 0.04 0.45 -0.51 4.01 3.96 2bjyB1 GLY 69 HA3 -0.03 -0.06 0.18 -0.51 4.01 3.59 2bjyB1 SER 70 H -0.07 0.12 0.01 -0.55 8.46 7.97 2bjyB1 SER 70 HA -0.03 0.23 0.77 -0.75 4.49 4.71 2bjyB1 SER 70 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 2bjyB1 SER 70 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2bjyB1 PRO 71 HA -0.19 -0.03 0.44 -0.51 4.44 4.15 2bjyB1 PRO 71 HB2 0.06 0.19 -0.08 -0.04 2.28 2.41 2bjyB1 PRO 71 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2bjyB1 PRO 71 HG2 0.03 0.02 -0.00 -0.04 2.03 2.03 2bjyB1 PRO 71 HG3 0.01 0.06 0.00 -0.04 2.03 2.06 2bjyB1 PRO 71 HD2 -0.01 0.12 0.13 -0.04 3.68 3.87 2bjyB1 PRO 71 HD3 -0.02 0.16 -0.11 -0.04 3.65 3.63 2bjyB1 PHE 72 H -0.28 0.09 0.18 -0.55 8.34 7.77 2bjyB1 PHE 72 HA 0.01 0.01 0.48 -0.75 4.62 4.38 2bjyB1 PHE 72 HB2 0.37 0.01 0.05 -0.04 3.15 3.54 2bjyB1 PHE 72 HB3 0.06 -0.11 -0.04 -0.04 3.06 2.93 2bjyB1 PHE 72 HD2 0.07 0.02 0.02 -0.04 7.28 7.35 2bjyB1 PHE 72 HE2 0.04 0.01 -0.16 -0.04 7.38 7.23 2bjyB1 PHE 72 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2bjyB1 SER 73 H 0.02 0.05 0.13 -0.55 8.46 8.12 2bjyB1 SER 73 HA 0.16 0.19 0.68 -0.75 4.49 4.76 2bjyB1 SER 73 HB2 0.06 -0.01 0.12 -0.04 3.95 4.08 2bjyB1 SER 73 HB3 0.08 0.21 -0.26 -0.04 3.93 3.92 2bjyB1 THR 74 H -0.68 0.20 0.08 -0.55 8.28 7.34 2bjyB1 THR 74 HA -0.24 0.26 0.73 -0.75 4.39 4.39 2bjyB1 THR 74 HB -0.16 -0.01 0.12 -0.04 4.32 4.24 2bjyB1 THR 74 HG23 -0.08 0.05 -0.13 -0.04 1.22 1.01 2bjyB1 LEU 75 H -0.17 0.24 0.13 -0.55 8.37 8.02 2bjyB1 LEU 75 HA -0.07 0.13 0.44 -0.75 4.35 4.10 2bjyB1 LEU 75 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.70 2bjyB1 LEU 75 HB3 0.03 0.07 0.01 -0.04 1.64 1.71 2bjyB1 LEU 75 HG 0.16 0.04 0.01 -0.04 1.64 1.81 2bjyB1 LEU 75 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 2bjyB1 LEU 75 HD23 0.07 0.02 0.00 -0.04 0.89 0.94 2bjyB1 LYS 76 H -0.14 0.10 -0.10 -0.55 8.42 7.73 2bjyB1 LYS 76 HA -0.07 0.13 0.34 -0.75 4.32 3.96 2bjyB1 LYS 76 HB2 -0.07 0.01 0.10 -0.04 1.87 1.86 2bjyB1 LYS 76 HB3 -0.10 0.01 0.04 -0.04 1.79 1.70 2bjyB1 LYS 76 HG2 -0.06 0.02 0.01 -0.04 1.46 1.38 2bjyB1 LYS 76 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 2bjyB1 LYS 76 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.64 2bjyB1 LYS 76 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.60 2bjyB1 LYS 76 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 2bjyB1 LYS 76 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.85 2bjyB1 GLU 77 H -0.27 0.02 -0.29 -0.55 8.60 7.52 2bjyB1 GLU 77 HA -0.29 0.10 0.28 -0.75 4.29 3.62 2bjyB1 GLU 77 HB2 -0.34 -0.05 0.14 -0.04 2.09 1.79 2bjyB1 GLU 77 HB3 -0.49 0.05 0.01 -0.04 1.99 1.52 2bjyB1 GLU 77 HG2 -0.13 0.09 0.02 -0.04 2.34 2.27 2bjyB1 GLU 77 HG3 -0.13 -0.05 0.01 -0.04 2.34 2.12 2bjyB1 PHE 78 H -0.41 0.37 -0.19 -0.55 8.34 7.55 2bjyB1 PHE 78 HA -0.14 -0.01 0.42 -0.75 4.62 4.14 2bjyB1 PHE 78 HB2 -0.04 0.07 0.13 -0.04 3.15 3.26 2bjyB1 PHE 78 HB3 -0.04 0.09 0.10 -0.04 3.06 3.17 2bjyB1 PHE 78 HD2 0.04 -0.04 -0.14 -0.04 7.28 7.10 2bjyB1 PHE 78 HE2 0.09 0.10 -0.30 -0.04 7.38 7.22 2bjyB1 PHE 78 HZ 0.05 0.06 -0.22 -0.04 7.32 7.17 2bjyB1 LEU 79 H 0.00 0.59 -0.06 -0.55 8.37 8.35 2bjyB1 LEU 79 HA 0.01 0.06 0.41 -0.75 4.35 4.07 2bjyB1 LEU 79 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 2bjyB1 LEU 79 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2bjyB1 LEU 79 HG 0.03 -0.03 -0.00 -0.04 1.64 1.59 2bjyB1 LEU 79 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 2bjyB1 LEU 79 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2bjyB1 GLU 80 H -0.11 0.51 -0.06 -0.55 8.60 8.39 2bjyB1 GLU 80 HA -0.06 0.03 0.34 -0.75 4.29 3.86 2bjyB1 GLU 80 HB2 -0.16 0.00 0.03 -0.04 2.09 1.92 2bjyB1 GLU 80 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 2bjyB1 GLU 80 HG2 -0.09 0.23 0.07 -0.04 2.34 2.51 2bjyB1 GLU 80 HG3 -0.11 -0.11 -0.09 -0.04 2.34 1.98 2bjyB1 ASN 81 H -0.16 0.23 -0.43 -0.55 8.53 7.63 2bjyB1 ASN 81 HA -0.03 0.23 0.98 -0.75 4.76 5.18 2bjyB1 ASN 81 HB2 -0.39 0.03 0.05 -0.04 2.88 2.53 2bjyB1 ASN 81 HB3 0.03 -0.09 0.07 -0.04 2.79 2.77 2bjyB1 ASN 81 HD21 -0.59 -0.11 -0.05 -0.04 7.03 6.25 2bjyB1 ASN 81 HD22 -0.95 0.49 0.10 -0.04 7.74 7.34 2bjyB1 ALA 82 H -0.08 0.42 0.07 -0.55 8.40 8.27 2bjyB1 ALA 82 HA -0.36 -0.04 0.55 -0.75 4.34 3.74 2bjyB1 ALA 82 HB3 -0.08 -0.03 0.01 -0.04 1.41 1.26 2bjyB1 SER 83 H -0.14 0.03 0.24 -0.55 8.46 8.04 2bjyB1 SER 83 HA 0.06 0.20 0.70 -0.75 4.49 4.70 2bjyB1 SER 83 HB2 0.10 -0.02 0.10 -0.04 3.95 4.09 2bjyB1 SER 83 HB3 0.27 0.07 0.07 -0.04 3.93 4.31 2bjyB1 VAL 84 H -0.07 -0.06 0.08 -0.55 8.24 7.65 2bjyB1 VAL 84 HA -0.07 0.05 0.61 -0.75 4.13 3.96 2bjyB1 VAL 84 HB -0.08 -0.03 0.16 -0.04 2.12 2.12 2bjyB1 VAL 84 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 2bjyB1 VAL 84 HG23 -0.17 -0.01 0.04 -0.04 0.95 0.77 2bjyB1 GLU 85 H -0.04 0.10 0.15 -0.55 8.60 8.26 2bjyB1 GLU 85 HA -0.01 0.15 0.60 -0.75 4.29 4.28 2bjyB1 GLU 85 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 2bjyB1 GLU 85 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 2bjyB1 GLU 85 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2bjyB1 GLU 85 HG3 -0.01 0.17 -0.07 -0.04 2.34 2.39 2bjyB1 GLU 86 H -0.00 0.27 0.16 -0.55 8.60 8.48 2bjyB1 GLU 86 HA 0.01 0.14 0.73 -0.75 4.29 4.41 2bjyB1 GLU 86 HB2 0.03 -0.00 -0.04 -0.04 2.09 2.04 2bjyB1 GLU 86 HB3 0.01 0.05 -0.16 -0.04 1.99 1.85 2bjyB1 GLU 86 HG2 0.01 0.04 -0.02 -0.04 2.34 2.34 2bjyB1 GLU 86 HG3 0.02 -0.00 -0.13 -0.04 2.34 2.18 2bjyB1 ALA 87 H 0.02 0.26 0.09 -0.55 8.40 8.23 2bjyB1 ALA 87 HA 0.00 0.19 0.80 -0.75 4.34 4.58 2bjyB1 ALA 87 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.32 2bjyB1 PRO 88 HA 0.06 0.04 0.47 -0.51 4.44 4.51 2bjyB1 PRO 88 HB2 0.01 0.06 -0.13 -0.04 2.28 2.19 2bjyB1 PRO 88 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 2bjyB1 PRO 88 HG2 -0.01 0.00 0.05 -0.04 2.03 2.02 2bjyB1 PRO 88 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 2bjyB1 PRO 88 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2bjyB1 PRO 88 HD3 0.02 0.14 0.08 -0.04 3.65 3.84 2bjyB1 TYR 89 H 0.07 0.13 0.10 -0.55 8.29 8.04 2bjyB1 TYR 89 HA -0.17 0.09 0.58 -0.75 4.56 4.30 2bjyB1 TYR 89 HB2 -0.41 -0.00 0.09 -0.04 3.06 2.70 2bjyB1 TYR 89 HB3 -0.94 -0.01 0.17 -0.04 2.98 2.15 2bjyB1 TYR 89 HD2 -0.38 -0.02 -0.13 -0.04 7.15 6.58 2bjyB1 TYR 89 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.66 2bjyB1 THR 90 H -0.28 0.18 0.10 -0.55 8.28 7.74 2bjyB1 THR 90 HA -0.08 0.18 0.82 -0.75 4.39 4.55 2bjyB1 THR 90 HB -0.07 -0.01 -0.01 -0.04 4.32 4.18 2bjyB1 THR 90 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 2bjyB1 LYS 91 H -0.24 0.04 0.12 -0.55 8.42 7.78 2bjyB1 LYS 91 HA -0.15 0.12 0.52 -0.75 4.32 4.06 2bjyB1 LYS 91 HB2 -0.19 -0.05 0.07 -0.04 1.87 1.65 2bjyB1 LYS 91 HB3 -0.13 0.12 0.03 -0.04 1.79 1.77 2bjyB1 LYS 91 HG2 -0.08 0.02 0.03 -0.04 1.46 1.40 2bjyB1 LYS 91 HG3 -0.10 -0.06 0.02 -0.04 1.46 1.28 2bjyB1 LYS 91 HD2 -0.09 -0.02 0.03 -0.04 1.69 1.57 2bjyB1 LYS 91 HD3 -0.08 0.02 0.01 -0.04 1.68 1.58 2bjyB1 LYS 91 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 2bjyB1 LYS 91 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 2bjyB1 PRO 92 HA -0.06 0.10 0.53 -0.51 4.44 4.49 2bjyB1 PRO 92 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 2bjyB1 PRO 92 HB3 0.10 0.06 0.08 -0.04 2.02 2.21 2bjyB1 PRO 92 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 2bjyB1 PRO 92 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2bjyB1 PRO 92 HD2 -0.06 0.04 0.20 -0.04 3.68 3.82 2bjyB1 PRO 92 HD3 -0.07 0.16 0.24 -0.04 3.65 3.94 2bjyB1 LYS 93 H 0.23 0.25 0.17 -0.55 8.42 8.51 2bjyB1 LYS 93 HA -0.00 0.13 0.81 -0.75 4.32 4.50 2bjyB1 LYS 93 HB2 0.18 0.03 -0.00 -0.04 1.87 2.03 2bjyB1 LYS 93 HB3 0.03 -0.12 0.06 -0.04 1.79 1.73 2bjyB1 LYS 93 HG2 -0.16 0.06 -0.28 -0.04 1.46 1.04 2bjyB1 LYS 93 HG3 -0.36 0.13 -0.14 -0.04 1.46 1.05 2bjyB1 LYS 93 HD2 -0.10 0.03 -0.08 -0.04 1.69 1.50 2bjyB1 LYS 93 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.52 2bjyB1 LYS 93 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.79 2bjyB1 LYS 93 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 2bjyB1 THR 94 H 0.04 0.08 0.13 -0.55 8.28 7.98 2bjyB1 THR 94 HA 0.06 0.21 0.56 -0.75 4.39 4.46 2bjyB1 THR 94 HB 0.04 -0.26 0.04 -0.04 4.32 4.10 2bjyB1 THR 94 HG23 0.02 0.02 0.11 -0.04 1.22 1.34 2bjyB1 MET 95 H 0.07 0.20 0.22 -0.55 8.47 8.41 2bjyB1 MET 95 HA 0.10 0.15 0.48 -0.75 4.52 4.49 2bjyB1 MET 95 HB2 0.11 0.13 0.25 -0.04 2.15 2.59 2bjyB1 MET 95 HB3 0.16 0.00 0.09 -0.04 2.03 2.24 2bjyB1 MET 95 HG2 0.22 -0.04 -0.03 -0.04 2.63 2.74 2bjyB1 MET 95 HG3 0.16 -0.01 0.01 -0.04 2.56 2.68 2bjyB1 MET 95 HE3 0.10 -0.03 -0.37 -0.04 2.10 1.77 2bjyB1 ASP 96 H 0.08 0.07 -0.08 -0.55 8.40 7.92 2bjyB1 ASP 96 HA 0.13 0.14 0.36 -0.75 4.63 4.50 2bjyB1 ASP 96 HB2 0.04 -0.08 0.09 -0.04 2.71 2.72 2bjyB1 ASP 96 HB3 0.04 0.09 -0.06 -0.04 2.70 2.73 2bjyB1 GLN 97 H 0.05 0.03 -0.25 -0.55 8.47 7.75 2bjyB1 GLN 97 HA 0.03 0.10 0.45 -0.75 4.36 4.18 2bjyB1 GLN 97 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2bjyB1 GLN 97 HB3 0.01 0.07 0.01 -0.04 2.02 2.08 2bjyB1 GLN 97 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 2bjyB1 GLN 97 HG3 0.02 -0.11 0.07 -0.04 2.39 2.33 2bjyB1 GLN 97 HE21 -0.01 0.23 0.10 -0.04 6.97 7.25 2bjyB1 GLN 97 HE22 0.01 -0.16 0.12 -0.04 7.69 7.63 2bjyB1 LEU 98 H 0.06 0.45 -0.20 -0.55 8.37 8.14 2bjyB1 LEU 98 HA 0.04 0.05 0.45 -0.75 4.35 4.13 2bjyB1 LEU 98 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 2bjyB1 LEU 98 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 2bjyB1 LEU 98 HG 0.13 0.03 -0.08 -0.04 1.64 1.68 2bjyB1 LEU 98 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 2bjyB1 LEU 98 HD23 0.21 -0.00 -0.08 -0.04 0.89 0.98 2bjyB1 MET 99 H 0.06 0.70 -0.03 -0.55 8.47 8.65 2bjyB1 MET 99 HA -0.07 0.01 0.44 -0.75 4.52 4.14 2bjyB1 MET 99 HB2 0.18 0.05 0.11 -0.04 2.15 2.45 2bjyB1 MET 99 HB3 0.16 0.01 0.00 -0.04 2.03 2.16 2bjyB1 MET 99 HG2 0.09 0.08 0.02 -0.04 2.63 2.78 2bjyB1 MET 99 HG3 0.11 -0.01 -0.03 -0.04 2.56 2.59 2bjyB1 MET 99 HE3 -0.10 0.02 -0.14 -0.04 2.10 1.84 2bjyB1 GLU 100 H 0.04 0.50 -0.23 -0.55 8.60 8.37 2bjyB1 GLU 100 HA 0.03 0.03 0.44 -0.75 4.29 4.04 2bjyB1 GLU 100 HB2 0.02 0.08 0.19 -0.04 2.09 2.33 2bjyB1 GLU 100 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 2bjyB1 GLU 100 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2bjyB1 GLU 100 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 2bjyB1 ASP 101 H -0.01 0.52 -0.16 -0.55 8.40 8.20 2bjyB1 ASP 101 HA -0.03 0.01 0.48 -0.75 4.63 4.34 2bjyB1 ASP 101 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 2bjyB1 ASP 101 HB3 -0.01 0.14 0.16 -0.04 2.70 2.95 2bjyB1 LEU 102 H -0.07 0.45 -0.21 -0.55 8.37 8.00 2bjyB1 LEU 102 HA -0.04 0.01 0.38 -0.75 4.35 3.95 2bjyB1 LEU 102 HB2 -0.18 0.12 0.13 -0.04 1.64 1.67 2bjyB1 LEU 102 HB3 -0.28 0.14 0.15 -0.04 1.64 1.61 2bjyB1 LEU 102 HG -0.31 0.00 -0.01 -0.04 1.64 1.29 2bjyB1 LEU 102 HD13 -1.08 -0.01 -0.04 -0.04 0.93 -0.23 2bjyB1 LEU 102 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 2bjyB1 VAL 103 H -0.08 0.70 -0.05 -0.55 8.24 8.26 2bjyB1 VAL 103 HA -0.06 -0.03 0.37 -0.75 4.13 3.66 2bjyB1 VAL 103 HB 0.01 0.08 0.17 -0.04 2.12 2.34 2bjyB1 VAL 103 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 2bjyB1 VAL 103 HG23 0.07 0.07 -0.03 -0.04 0.95 1.03 2bjyB1 GLY 104 H -0.05 0.81 -0.07 -0.55 8.43 8.58 2bjyB1 GLY 104 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.81 2bjyB1 GLY 104 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 2bjyB1 THR 105 H -0.14 0.59 -0.26 -0.55 8.28 7.91 2bjyB1 THR 105 HA -0.23 -0.03 0.48 -0.75 4.39 3.85 2bjyB1 THR 105 HB -0.38 0.15 0.18 -0.04 4.32 4.23 2bjyB1 THR 105 HG23 -0.64 -0.05 -0.03 -0.04 1.22 0.47 2bjyB1 LEU 106 H -0.29 0.68 0.02 -0.55 8.37 8.24 2bjyB1 LEU 106 HA -0.45 -0.04 0.49 -0.75 4.35 3.60 2bjyB1 LEU 106 HB2 -0.08 0.14 0.19 -0.04 1.64 1.84 2bjyB1 LEU 106 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 2bjyB1 LEU 106 HG -0.21 0.11 0.02 -0.04 1.64 1.53 2bjyB1 LEU 106 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 2bjyB1 LEU 106 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2bjyB1 GLU 107 H -0.10 0.76 -0.09 -0.55 8.60 8.61 2bjyB1 GLU 107 HA -0.03 -0.04 0.37 -0.75 4.29 3.84 2bjyB1 GLU 107 HB2 -0.04 0.15 0.15 -0.04 2.09 2.31 2bjyB1 GLU 107 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.89 2bjyB1 GLU 107 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 2bjyB1 GLU 107 HG3 -0.00 0.09 0.04 -0.04 2.34 2.42 2bjyB1 LEU 108 H -0.12 0.56 -0.09 -0.55 8.37 8.17 2bjyB1 LEU 108 HA -0.04 -0.00 0.45 -0.75 4.35 4.01 2bjyB1 LEU 108 HB2 -0.08 0.08 0.16 -0.04 1.64 1.76 2bjyB1 LEU 108 HB3 -0.16 0.15 0.23 -0.04 1.64 1.82 2bjyB1 LEU 108 HG -0.02 -0.03 0.00 -0.04 1.64 1.55 2bjyB1 LEU 108 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.79 2bjyB1 LEU 108 HD23 -0.05 -0.03 -0.28 -0.04 0.89 0.49 2bjyB1 LEU 109 H -0.25 0.66 -0.10 -0.55 8.37 8.13 2bjyB1 LEU 109 HA -0.14 -0.02 0.44 -0.75 4.35 3.88 2bjyB1 LEU 109 HB2 -0.40 0.13 0.17 -0.04 1.64 1.50 2bjyB1 LEU 109 HB3 -0.61 -0.08 0.03 -0.04 1.64 0.94 2bjyB1 LEU 109 HG -0.51 0.24 0.06 -0.04 1.64 1.39 2bjyB1 LEU 109 HD13 -0.65 -0.02 -0.03 -0.04 0.93 0.19 2bjyB1 LEU 109 HD23 -0.17 -0.03 -0.03 -0.04 0.89 0.62 2bjyB1 ARG 110 H -0.13 0.71 -0.03 -0.55 8.46 8.45 2bjyB1 ARG 110 HA -0.03 -0.04 0.44 -0.75 4.34 3.96 2bjyB1 ARG 110 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 2bjyB1 ARG 110 HB3 -0.01 0.15 0.20 -0.04 1.80 2.10 2bjyB1 ARG 110 HG2 0.05 -0.04 -0.24 -0.04 1.67 1.40 2bjyB1 ARG 110 HG3 0.06 -0.05 0.00 -0.04 1.67 1.64 2bjyB1 ARG 110 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.14 2bjyB1 ARG 110 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 2bjyB1 ASP 111 H 0.00 0.70 -0.08 -0.55 8.40 8.48 2bjyB1 ASP 111 HA 0.05 -0.02 0.36 -0.75 4.63 4.26 2bjyB1 ASP 111 HB2 0.03 0.11 0.16 -0.04 2.71 2.96 2bjyB1 ASP 111 HB3 0.03 -0.06 0.04 -0.04 2.70 2.68 2bjyB1 GLU 112 H 0.09 0.63 -0.07 -0.55 8.60 8.70 2bjyB1 GLU 112 HA 0.19 0.02 0.54 -0.75 4.29 4.30 2bjyB1 GLU 112 HB2 0.21 0.08 0.17 -0.04 2.09 2.50 2bjyB1 GLU 112 HB3 0.35 -0.05 0.04 -0.04 1.99 2.29 2bjyB1 GLU 112 HG2 0.12 -0.04 0.05 -0.04 2.34 2.43 2bjyB1 GLU 112 HG3 0.09 0.14 0.09 -0.04 2.34 2.62 2bjyB1 TYR 113 H 0.37 0.80 -0.07 -0.55 8.29 8.84 2bjyB1 TYR 113 HA 0.39 -0.04 0.45 -0.75 4.56 4.60 2bjyB1 TYR 113 HB2 0.15 0.17 0.22 -0.04 3.06 3.56 2bjyB1 TYR 113 HB3 0.16 -0.06 0.02 -0.04 2.98 3.06 2bjyB1 TYR 113 HD2 0.29 -0.02 -0.01 -0.04 7.15 7.35 2bjyB1 TYR 113 HE2 0.17 -0.04 -0.02 -0.04 6.85 6.92 2bjyB1 LYS 114 H 0.17 0.68 -0.08 -0.55 8.42 8.64 2bjyB1 LYS 114 HA 0.05 -0.04 0.42 -0.75 4.32 4.00 2bjyB1 LYS 114 HB2 0.07 0.00 0.10 -0.04 1.87 2.00 2bjyB1 LYS 114 HB3 0.06 0.23 0.20 -0.04 1.79 2.24 2bjyB1 LYS 114 HG2 0.03 -0.01 0.00 -0.04 1.46 1.43 2bjyB1 LYS 114 HG3 0.02 0.01 -0.12 -0.04 1.46 1.32 2bjyB1 LYS 114 HD2 0.01 -0.08 0.10 -0.04 1.69 1.68 2bjyB1 LYS 114 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 2bjyB1 LYS 114 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2bjyB1 LYS 114 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2bjyB1 GLN 115 H 0.06 0.50 -0.19 -0.55 8.47 8.30 2bjyB1 GLN 115 HA -0.05 -0.02 0.47 -0.75 4.36 4.01 2bjyB1 GLN 115 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 2bjyB1 GLN 115 HB3 0.07 0.14 0.25 -0.04 2.02 2.45 2bjyB1 GLN 115 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2bjyB1 GLN 115 HG3 -0.02 0.02 -0.11 -0.04 2.39 2.24 2bjyB1 GLN 115 HE21 -0.03 -0.02 0.06 -0.04 6.97 6.94 2bjyB1 GLN 115 HE22 -0.03 -0.00 0.10 -0.04 7.69 7.72 2bjyB1 GLY 116 H -0.29 0.54 -0.10 -0.55 8.43 8.05 2bjyB1 GLY 116 HA2 -1.20 -0.01 0.37 -0.51 4.01 2.65 2bjyB1 GLY 116 HA3 -1.70 0.04 0.29 -0.51 4.01 2.13 2bjyB1 ILE 117 H -0.16 0.71 -0.13 -0.55 8.25 8.12 2bjyB1 ILE 117 HA -0.11 -0.03 0.44 -0.75 4.18 3.72 2bjyB1 ILE 117 HB -0.03 0.15 0.16 -0.04 1.89 2.13 2bjyB1 ILE 117 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 2bjyB1 ILE 117 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 2bjyB1 ILE 117 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2bjyB1 ILE 117 HD13 0.08 -0.01 -0.26 -0.04 0.88 0.65 2bjyB1 GLU 118 H -0.10 0.57 -0.08 -0.55 8.60 8.45 2bjyB1 GLU 118 HA -0.05 0.00 0.42 -0.75 4.29 3.90 2bjyB1 GLU 118 HB2 -0.07 0.19 0.21 -0.04 2.09 2.37 2bjyB1 GLU 118 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.89 2bjyB1 GLU 118 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 2bjyB1 GLU 118 HG3 -0.04 0.21 0.11 -0.04 2.34 2.59 2bjyB1 LEU 119 H -0.16 0.62 -0.08 -0.55 8.37 8.20 2bjyB1 LEU 119 HA -0.07 0.04 0.42 -0.75 4.35 3.99 2bjyB1 LEU 119 HB2 -0.11 0.19 0.08 -0.04 1.64 1.76 2bjyB1 LEU 119 HB3 -0.25 0.07 0.13 -0.04 1.64 1.54 2bjyB1 LEU 119 HG -0.08 -0.10 -0.48 -0.04 1.64 0.93 2bjyB1 LEU 119 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 2bjyB1 LEU 119 HD23 -0.06 -0.02 -0.55 -0.04 0.89 0.21 2bjyB1 THR 120 H -0.16 0.62 -0.18 -0.55 8.28 8.01 2bjyB1 THR 120 HA -0.06 -0.08 0.42 -0.75 4.39 3.91 2bjyB1 THR 120 HB -0.16 0.48 0.18 -0.04 4.32 4.78 2bjyB1 THR 120 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.07 2bjyB1 ASP 121 H -0.07 0.45 -0.34 -0.55 8.40 7.90 2bjyB1 ASP 121 HA -0.04 -0.03 0.44 -0.75 4.63 4.25 2bjyB1 ASP 121 HB2 -0.05 0.15 0.14 -0.04 2.71 2.91 2bjyB1 ASP 121 HB3 -0.04 0.18 0.16 -0.04 2.70 2.96 2bjyB1 LYS 122 H -0.04 0.53 -0.04 -0.55 8.42 8.31 2bjyB1 LYS 122 HA -0.02 0.00 0.40 -0.75 4.32 3.95 2bjyB1 LYS 122 HB2 -0.03 0.14 0.19 -0.04 1.87 2.13 2bjyB1 LYS 122 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 2bjyB1 LYS 122 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 2bjyB1 LYS 122 HG3 -0.03 0.15 0.10 -0.04 1.46 1.64 2bjyB1 LYS 122 HD2 -0.04 0.02 0.06 -0.04 1.69 1.70 2bjyB1 LYS 122 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 2bjyB1 LYS 122 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.85 2bjyB1 LYS 122 HE3 -0.04 0.00 -0.19 -0.04 2.99 2.73 2bjyB1 GLU 123 H -0.03 0.50 -0.16 -0.55 8.60 8.36 2bjyB1 GLU 123 HA -0.02 0.07 0.44 -0.75 4.29 4.03 2bjyB1 GLU 123 HB2 -0.03 0.18 0.13 -0.04 2.09 2.32 2bjyB1 GLU 123 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.90 2bjyB1 GLU 123 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2bjyB1 GLU 123 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 2bjyB1 GLY 124 H -0.03 0.37 -0.66 -0.55 8.43 7.57 2bjyB1 GLY 124 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2bjyB1 GLY 124 HA3 -0.02 0.05 0.51 -0.51 4.01 4.04 2bjyB1 ASP 125 H -0.03 0.47 -0.15 -0.55 8.40 8.14 2bjyB1 ASP 125 HA -0.02 0.13 0.78 -0.75 4.63 4.77 2bjyB1 ASP 125 HB2 -0.02 0.10 0.06 -0.04 2.71 2.81 2bjyB1 ASP 125 HB3 -0.03 -0.01 0.22 -0.04 2.70 2.84 2bjyB1 ASP 126 H -0.02 0.43 -0.09 -0.55 8.40 8.17 2bjyB1 ASP 126 HA -0.03 0.09 0.29 -0.75 4.63 4.22 2bjyB1 ASP 126 HB2 -0.02 0.00 0.11 -0.04 2.71 2.75 2bjyB1 ASP 126 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 2bjyB1 VAL 127 H -0.03 0.14 -0.11 -0.55 8.24 7.69 2bjyB1 VAL 127 HA -0.04 0.10 0.40 -0.75 4.13 3.83 2bjyB1 VAL 127 HB -0.02 -0.00 0.08 -0.04 2.12 2.13 2bjyB1 VAL 127 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2bjyB1 VAL 127 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 2bjyB1 THR 128 H -0.03 0.12 -0.17 -0.55 8.28 7.65 2bjyB1 THR 128 HA -0.04 0.05 0.39 -0.75 4.39 4.03 2bjyB1 THR 128 HB -0.02 0.11 0.07 -0.04 4.32 4.43 2bjyB1 THR 128 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 2bjyB1 ASN 129 H -0.05 0.49 -0.27 -0.55 8.53 8.15 2bjyB1 ASN 129 HA -0.07 0.02 0.36 -0.75 4.76 4.31 2bjyB1 ASN 129 HB2 -0.05 0.13 -0.07 -0.04 2.88 2.85 2bjyB1 ASN 129 HB3 -0.05 0.20 0.16 -0.04 2.79 3.06 2bjyB1 ASN 129 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.85 2bjyB1 ASN 129 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 2bjyB1 ASP 130 H -0.07 0.58 -0.03 -0.55 8.40 8.33 2bjyB1 ASP 130 HA -0.07 -0.00 0.36 -0.75 4.63 4.16 2bjyB1 ASP 130 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 2bjyB1 ASP 130 HB3 -0.07 -0.04 0.06 -0.04 2.70 2.61 2bjyB1 MET 131 H -0.14 0.46 -0.30 -0.55 8.47 7.94 2bjyB1 MET 131 HA -0.42 0.00 0.36 -0.75 4.52 3.70 2bjyB1 MET 131 HB2 -0.17 0.09 0.09 -0.04 2.15 2.12 2bjyB1 MET 131 HB3 -0.18 0.09 0.15 -0.04 2.03 2.05 2bjyB1 MET 131 HG2 -0.93 -0.04 -0.10 -0.04 2.63 1.51 2bjyB1 MET 131 HG3 -0.27 -0.02 -0.01 -0.04 2.56 2.22 2bjyB1 MET 131 HE3 0.11 -0.01 -0.05 -0.04 2.10 2.10 2bjyB1 LEU 132 H -0.17 0.71 -0.01 -0.55 8.37 8.35 2bjyB1 LEU 132 HA -0.04 -0.02 0.49 -0.75 4.35 4.03 2bjyB1 LEU 132 HB2 -0.08 0.25 0.19 -0.04 1.64 1.96 2bjyB1 LEU 132 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2bjyB1 LEU 132 HG -0.09 -0.03 0.00 -0.04 1.64 1.48 2bjyB1 LEU 132 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 2bjyB1 LEU 132 HD23 -0.09 0.02 -0.28 -0.04 0.89 0.50 2bjyB1 ILE 133 H -0.08 0.56 -0.13 -0.55 8.25 8.06 2bjyB1 ILE 133 HA 0.05 0.00 0.47 -0.75 4.18 3.95 2bjyB1 ILE 133 HB -0.05 0.10 0.14 -0.04 1.89 2.04 2bjyB1 ILE 133 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 2bjyB1 ILE 133 HG13 -0.02 0.07 0.04 -0.04 1.21 1.26 2bjyB1 ILE 133 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2bjyB1 ILE 133 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 2bjyB1 ALA 134 H -0.14 0.68 -0.06 -0.55 8.40 8.33 2bjyB1 ALA 134 HA -0.01 0.00 0.46 -0.75 4.34 4.04 2bjyB1 ALA 134 HB3 -0.17 0.04 0.11 -0.04 1.41 1.35 2bjyB1 PHE 135 H -0.07 0.45 -0.22 -0.55 8.34 7.95 2bjyB1 PHE 135 HA 0.09 0.04 0.51 -0.75 4.62 4.49 2bjyB1 PHE 135 HB2 0.34 0.17 0.18 -0.04 3.15 3.80 2bjyB1 PHE 135 HB3 0.46 -0.07 0.00 -0.04 3.06 3.41 2bjyB1 PHE 135 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.13 2bjyB1 PHE 135 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 2bjyB1 PHE 135 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2bjyB1 LYS 136 H 0.33 0.62 -0.03 -0.55 8.42 8.78 2bjyB1 LYS 136 HA 0.21 -0.03 0.47 -0.75 4.32 4.22 2bjyB1 LYS 136 HB2 0.31 0.03 0.10 -0.04 1.87 2.27 2bjyB1 LYS 136 HB3 0.16 0.10 0.16 -0.04 1.79 2.17 2bjyB1 LYS 136 HG2 0.10 -0.01 -0.13 -0.04 1.46 1.38 2bjyB1 LYS 136 HG3 0.12 -0.08 0.08 -0.04 1.46 1.55 2bjyB1 LYS 136 HD2 0.12 0.07 0.00 -0.04 1.69 1.83 2bjyB1 LYS 136 HD3 0.11 0.02 -0.06 -0.04 1.68 1.71 2bjyB1 LYS 136 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2bjyB1 LYS 136 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 2bjyB1 ALA 137 H 0.12 0.60 -0.24 -0.55 8.40 8.33 2bjyB1 ALA 137 HA 0.07 -0.01 0.38 -0.75 4.34 4.02 2bjyB1 ALA 137 HB3 0.05 0.09 0.11 -0.04 1.41 1.63 2bjyB1 SER 138 H 0.14 0.38 -0.30 -0.55 8.46 8.14 2bjyB1 SER 138 HA 0.02 0.02 0.50 -0.75 4.49 4.28 2bjyB1 SER 138 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 2bjyB1 SER 138 HB3 0.14 0.20 0.21 -0.04 3.93 4.43 2bjyB1 ILE 139 H 0.21 0.61 0.03 -0.55 8.25 8.56 2bjyB1 ILE 139 HA 0.41 -0.01 0.46 -0.75 4.18 4.29 2bjyB1 ILE 139 HB 0.13 0.07 0.21 -0.04 1.89 2.25 2bjyB1 ILE 139 HG12 0.38 -0.06 0.04 -0.04 1.49 1.81 2bjyB1 ILE 139 HG13 0.26 0.22 0.05 -0.04 1.21 1.69 2bjyB1 ILE 139 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 2bjyB1 ILE 139 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.36 2bjyB1 ASP 140 H 0.14 0.78 -0.08 -0.55 8.40 8.69 2bjyB1 ASP 140 HA 0.13 -0.01 0.37 -0.75 4.63 4.37 2bjyB1 ASP 140 HB2 0.09 0.15 0.12 -0.04 2.71 3.03 2bjyB1 ASP 140 HB3 0.09 -0.05 -0.01 -0.04 2.70 2.68 2bjyB1 LYS 141 H 0.12 0.44 -0.22 -0.55 8.42 8.20 2bjyB1 LYS 141 HA 0.36 -0.01 0.44 -0.75 4.32 4.35 2bjyB1 LYS 141 HB2 0.05 0.25 0.27 -0.04 1.87 2.39 2bjyB1 LYS 141 HB3 -0.09 0.04 0.12 -0.04 1.79 1.81 2bjyB1 LYS 141 HG2 0.24 -0.04 0.08 -0.04 1.46 1.69 2bjyB1 LYS 141 HG3 0.08 0.01 0.04 -0.04 1.46 1.55 2bjyB1 LYS 141 HD2 0.17 -0.04 -0.05 -0.04 1.69 1.73 2bjyB1 LYS 141 HD3 0.29 -0.02 0.00 -0.04 1.68 1.91 2bjyB1 LYS 141 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2bjyB1 LYS 141 HE3 -0.13 0.03 -0.01 -0.04 2.99 2.84 2bjyB1 HIS 142 H 0.10 0.64 -0.07 -0.55 8.41 8.54 2bjyB1 HIS 142 HA 0.16 -0.04 0.36 -0.75 4.63 4.35 2bjyB1 HIS 142 HB2 0.28 0.14 0.19 -0.04 3.26 3.84 2bjyB1 HIS 142 HB3 0.48 -0.08 0.02 -0.04 3.20 3.58 2bjyB1 HIS 142 HD2 0.38 -0.02 -0.17 -0.04 6.97 7.11 2bjyB1 HIS 142 HE1 0.13 -0.02 -0.03 -0.04 7.75 7.79 2bjyB1 ILE 143 H 0.27 0.67 -0.04 -0.55 8.25 8.59 2bjyB1 ILE 143 HA 0.21 -0.04 0.44 -0.75 4.18 4.03 2bjyB1 ILE 143 HB 0.17 0.08 0.14 -0.04 1.89 2.23 2bjyB1 ILE 143 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.45 2bjyB1 ILE 143 HG13 0.15 0.20 0.02 -0.04 1.21 1.53 2bjyB1 ILE 143 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.94 2bjyB1 ILE 143 HD13 0.05 -0.01 -0.24 -0.04 0.88 0.65 2bjyB1 TRP 144 H 0.34 0.66 -0.07 -0.55 7.97 8.36 2bjyB1 TRP 144 HA 0.06 -0.04 0.46 -0.75 4.62 4.34 2bjyB1 TRP 144 HB2 0.03 -0.07 0.14 -0.04 3.23 3.29 2bjyB1 TRP 144 HB3 0.03 0.14 0.24 -0.04 3.23 3.61 2bjyB1 TRP 144 HD1 0.03 -0.03 0.05 -0.04 7.22 7.23 2bjyB1 TRP 144 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 2bjyB1 TRP 144 HE3 -0.01 0.07 0.12 -0.04 7.59 7.73 2bjyB1 TRP 144 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.36 2bjyB1 TRP 144 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.05 2bjyB1 TRP 144 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 2bjyB1 MET 145 H -0.12 0.60 -0.07 -0.55 8.47 8.33 2bjyB1 MET 145 HA -1.02 -0.01 0.32 -0.75 4.52 3.05 2bjyB1 MET 145 HB2 -0.35 0.05 0.16 -0.04 2.15 1.96 2bjyB1 MET 145 HB3 -0.60 -0.07 0.02 -0.04 2.03 1.35 2bjyB1 MET 145 HG2 -1.45 -0.06 0.02 -0.04 2.63 1.10 2bjyB1 MET 145 HG3 -0.30 0.29 0.04 -0.04 2.56 2.55 2bjyB1 MET 145 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.87 2bjyB1 PHE 146 H 0.04 0.85 0.08 -0.55 8.34 8.76 2bjyB1 PHE 146 HA -0.00 -0.03 0.51 -0.75 4.62 4.35 2bjyB1 PHE 146 HB2 0.02 0.14 0.12 -0.04 3.15 3.39 2bjyB1 PHE 146 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 2bjyB1 PHE 146 HD2 -0.08 0.06 0.02 -0.04 7.28 7.25 2bjyB1 PHE 146 HE2 -0.18 -0.02 -0.02 -0.04 7.38 7.11 2bjyB1 PHE 146 HZ -0.14 0.00 -0.07 -0.04 7.32 7.08 2bjyB1 LYS 147 H 0.13 0.68 -0.08 -0.55 8.42 8.60 2bjyB1 LYS 147 HA 0.12 -0.04 0.40 -0.75 4.32 4.04 2bjyB1 LYS 147 HB2 0.11 0.11 0.01 -0.04 1.87 2.06 2bjyB1 LYS 147 HB3 0.09 0.03 -0.37 -0.04 1.79 1.51 2bjyB1 LYS 147 HG2 0.12 -0.02 0.08 -0.04 1.46 1.61 2bjyB1 LYS 147 HG3 0.11 0.05 0.02 -0.04 1.46 1.60 2bjyB1 LYS 147 HD2 0.07 -0.00 -0.07 -0.04 1.69 1.65 2bjyB1 LYS 147 HD3 0.08 -0.10 -0.03 -0.04 1.68 1.59 2bjyB1 LYS 147 HE2 0.07 -0.01 -0.01 -0.04 2.99 2.99 2bjyB1 LYS 147 HE3 0.06 0.05 -0.09 -0.04 2.99 2.98 2bjyB1 ALA 148 H -0.09 0.60 -0.14 -0.55 8.40 8.21 2bjyB1 ALA 148 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2bjyB1 ALA 148 HB3 -0.23 0.00 0.12 -0.04 1.41 1.26 2bjyB1 PHE 149 H 0.04 0.64 -0.06 -0.55 8.34 8.41 2bjyB1 PHE 149 HA -0.07 -0.03 0.44 -0.75 4.62 4.21 2bjyB1 PHE 149 HB2 -0.17 -0.03 0.12 -0.04 3.15 3.03 2bjyB1 PHE 149 HB3 -0.04 0.17 0.21 -0.04 3.06 3.37 2bjyB1 PHE 149 HD2 0.01 0.07 -0.08 -0.04 7.28 7.24 2bjyB1 PHE 149 HE2 0.04 -0.07 -0.06 -0.04 7.38 7.25 2bjyB1 PHE 149 HZ 0.04 -0.12 -0.04 -0.04 7.32 7.16 2bjyB1 LEU 150 H 0.16 0.43 -0.33 -0.55 8.37 8.09 2bjyB1 LEU 150 HA -0.07 -0.03 0.55 -0.75 4.35 4.04 2bjyB1 LEU 150 HB2 0.11 0.13 0.17 -0.04 1.64 2.01 2bjyB1 LEU 150 HB3 0.06 -0.08 0.14 -0.04 1.64 1.72 2bjyB1 LEU 150 HG 0.36 0.15 0.00 -0.04 1.64 2.11 2bjyB1 LEU 150 HD13 0.13 -0.03 -0.18 -0.04 0.93 0.80 2bjyB1 LEU 150 HD23 0.17 -0.04 -0.01 -0.04 0.89 0.97 2bjyB1 GLY 151 H -0.04 0.49 -0.52 -0.55 8.43 7.82 2bjyB1 GLY 151 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2bjyB1 GLY 151 HA3 -0.03 -0.02 0.51 -0.51 4.01 3.95 2bjyB1 LYS 152 H 0.03 0.66 -0.09 -0.55 8.42 8.47 2bjyB1 LYS 152 HA 0.04 0.10 0.87 -0.75 4.32 4.57 2bjyB1 LYS 152 HB2 0.06 0.01 -0.04 -0.04 1.87 1.85 2bjyB1 LYS 152 HB3 0.05 -0.05 0.06 -0.04 1.79 1.80 2bjyB1 LYS 152 HG2 0.02 0.03 -0.24 -0.04 1.46 1.23 2bjyB1 LYS 152 HG3 0.03 0.09 -0.23 -0.04 1.46 1.31 2bjyB1 LYS 152 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2bjyB1 LYS 152 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2bjyB1 LYS 152 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2bjyB1 LYS 152 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2bjyB1 ALA 153 H 0.06 0.08 0.09 -0.55 8.40 8.08 2bjyB1 ALA 153 HA 0.12 0.14 0.49 -0.75 4.34 4.34 2bjyB1 ALA 153 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2bjyB1 PRO 154 HA 0.16 0.19 0.37 -0.51 4.44 4.64 2bjyB1 PRO 154 HB2 0.15 0.04 -0.04 -0.04 2.28 2.39 2bjyB1 PRO 154 HB3 0.32 0.02 0.08 -0.04 2.02 2.40 2bjyB1 PRO 154 HG2 0.10 -0.03 0.09 -0.04 2.03 2.15 2bjyB1 PRO 154 HG3 0.16 0.06 0.09 -0.04 2.03 2.30 2bjyB1 PRO 154 HD2 0.14 0.05 0.20 -0.04 3.68 4.03 2bjyB1 PRO 154 HD3 0.33 0.21 0.17 -0.04 3.65 4.32 2bjyB1 LEU 155 H 0.07 0.09 -0.25 -0.55 8.37 7.73 2bjyB1 LEU 155 HA 0.05 0.22 0.60 -0.75 4.35 4.47 2bjyB1 LEU 155 HB2 0.04 -0.01 -0.01 -0.04 1.64 1.62 2bjyB1 LEU 155 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 2bjyB1 LEU 155 HG 0.05 -0.07 -0.11 -0.04 1.64 1.48 2bjyB1 LEU 155 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2bjyB1 LEU 155 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 2bjyB1 GLU 156 H 0.06 0.16 -0.64 -0.55 8.60 7.63 2bjyB1 GLU 156 HA 0.04 -0.02 0.12 -0.75 4.29 3.67 2bjyB1 GLU 156 HB2 0.06 0.41 -0.04 -0.04 2.09 2.48 2bjyB1 GLU 156 HB3 0.05 0.05 -0.23 -0.04 1.99 1.82 2bjyB1 GLU 156 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.28 2bjyB1 GLU 156 HG3 0.05 0.03 -0.05 -0.04 2.34 2.32