============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 11 0.840 -12.711 95.387 19.863 -99.200 -91.000 TYR 25 0.840 5.551 86.779 20.020 -99.200 -91.000 TYR 42 0.840 14.000 78.608 10.880 -99.200 -91.000 TRP 51 1.040 3.824 79.348 10.193 -99.200 -91.000 TRP6 51 1.020 4.510 80.074 12.336 -99.200 -91.000 PHE 65 1.000 7.322 88.698 8.300 -99.200 -91.000 TYR 80 0.840 17.213 101.316 18.912 -99.200 -91.000 PHE 85 1.000 12.254 98.711 2.471 -99.200 -91.000 HIS 97 0.900 15.349 98.209 14.025 -99.200 -91.000 TYR 100 0.840 13.031 95.501 14.144 -99.200 -91.000 TYR 101 0.840 18.020 96.588 4.442 -99.200 -91.000 TRP 104 1.040 13.371 93.671 3.586 -99.200 -91.000 TRP6 104 1.020 11.548 92.597 2.531 -99.200 -91.000 TYR 122 0.840 -6.234 80.161 -3.960 -99.200 -91.000 TYR 125 0.840 -8.534 83.731 -2.217 -99.200 -91.000 HIS 132 0.900 3.712 91.875 20.108 -99.200 -91.000 TYR 150 0.840 1.723 90.300 -5.160 -99.200 -91.000 TYR 156 0.840 -5.504 94.648 9.305 -99.200 -91.000 PHE 158 1.000 -2.182 93.620 15.690 -99.200 -91.000 PHE 168 1.000 9.345 102.015 5.668 -99.200 -91.000 TYR 171 0.840 6.676 102.952 -0.952 -99.200 -91.000 PHE 176 1.000 0.646 99.512 2.722 -99.200 -91.000 TYR 186 0.840 1.216 101.063 8.598 -99.200 -91.000 PHE 187 1.000 -6.794 99.116 9.107 -99.200 -91.000 HIS 191 0.900 -2.606 97.356 26.060 -99.200 -91.000 TYR 206 0.840 14.944 104.467 13.564 -99.200 -91.000 HIS 208 0.900 5.709 104.368 15.274 -99.200 -91.000 TYR 213 0.840 -7.177 102.346 13.293 -99.200 -91.000 TRP 214 1.040 -3.239 104.758 23.047 -99.200 -91.000 TRP6 214 1.020 -4.247 106.534 24.249 -99.200 -91.000 TYR 219 0.840 -9.341 93.499 26.206 -99.200 -91.000 PHE 225 1.000 -9.097 107.133 23.033 -99.200 -91.000 HIS 247 0.900 5.988 94.759 23.131 -99.200 -91.000 TYR 250 0.840 -0.595 95.704 21.477 -99.200 -91.000 PHE 251 1.000 -7.129 95.134 20.255 -99.200 -91.000 TRP 260 1.040 -5.229 82.815 20.769 -99.200 -91.000 TRP6 260 1.020 -3.352 83.827 21.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjhB1 ALA 1 HA -0.02 0.15 0.25 -0.75 4.34 3.97 2bjhB1 ALA 1 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2bjhB1 SER 2 H 0.03 0.23 0.08 -0.55 8.46 8.26 2bjhB1 SER 2 HA 0.08 0.35 0.97 -0.75 4.49 5.13 2bjhB1 SER 2 HB2 0.04 0.05 -0.26 -0.04 3.95 3.74 2bjhB1 SER 2 HB3 0.09 -0.03 0.03 -0.04 3.93 3.98 2bjhB1 THR 3 H 0.10 0.67 0.36 -0.55 8.28 8.86 2bjhB1 THR 3 HA 0.05 0.15 0.98 -0.75 4.39 4.82 2bjhB1 THR 3 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 2bjhB1 THR 3 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 2bjhB1 GLN 4 H -0.10 0.16 0.18 -0.55 8.47 8.16 2bjhB1 GLN 4 HA -0.59 0.09 0.93 -0.75 4.36 4.03 2bjhB1 GLN 4 HB2 -1.72 -0.05 -0.04 -0.04 2.15 0.30 2bjhB1 GLN 4 HB3 -0.33 -0.03 0.14 -0.04 2.02 1.76 2bjhB1 GLN 4 HG2 -0.30 -0.01 -0.25 -0.04 2.40 1.79 2bjhB1 GLN 4 HG3 -0.68 0.04 -0.14 -0.04 2.39 1.57 2bjhB1 GLN 4 HE21 0.02 -0.07 -0.03 -0.04 6.97 6.85 2bjhB1 GLN 4 HE22 -0.17 0.15 0.10 -0.04 7.69 7.73 2bjhB1 GLY 5 H -0.22 0.81 0.30 -0.55 8.43 8.77 2bjhB1 GLY 5 HA2 -0.06 0.12 0.60 -0.51 4.01 4.15 2bjhB1 GLY 5 HA3 -0.08 0.07 0.81 -0.51 4.01 4.30 2bjhB1 ILE 6 H 0.04 0.35 0.19 -0.55 8.25 8.28 2bjhB1 ILE 6 HA 0.10 0.19 0.80 -0.75 4.18 4.52 2bjhB1 ILE 6 HB 0.18 -0.10 0.07 -0.04 1.89 2.00 2bjhB1 ILE 6 HG12 0.18 0.15 0.15 -0.04 1.49 1.93 2bjhB1 ILE 6 HG13 0.15 0.05 -0.16 -0.04 1.21 1.21 2bjhB1 ILE 6 HG23 0.31 0.04 -0.24 -0.04 0.93 1.00 2bjhB1 ILE 6 HD13 0.27 -0.02 -0.14 -0.04 0.88 0.94 2bjhB1 SER 7 H 0.08 0.15 0.14 -0.55 8.46 8.29 2bjhB1 SER 7 HA 0.02 0.15 0.41 -0.75 4.49 4.31 2bjhB1 SER 7 HB2 0.03 -0.08 0.18 -0.04 3.95 4.03 2bjhB1 SER 7 HB3 0.04 0.17 0.16 -0.04 3.93 4.26 2bjhB1 GLU 8 H 0.01 0.22 0.21 -0.55 8.60 8.49 2bjhB1 GLU 8 HA 0.02 0.08 0.50 -0.75 4.29 4.12 2bjhB1 GLU 8 HB2 -0.01 0.04 0.19 -0.04 2.09 2.26 2bjhB1 GLU 8 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 2bjhB1 GLU 8 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 2bjhB1 GLU 8 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 2bjhB1 ASP 9 H 0.02 0.02 -0.24 -0.55 8.40 7.66 2bjhB1 ASP 9 HA -0.00 0.15 0.47 -0.75 4.63 4.49 2bjhB1 ASP 9 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 2bjhB1 ASP 9 HB3 -0.00 0.12 -0.06 -0.04 2.70 2.71 2bjhB1 LEU 10 H 0.03 0.07 -0.09 -0.55 8.37 7.84 2bjhB1 LEU 10 HA -0.08 0.12 0.36 -0.75 4.35 3.99 2bjhB1 LEU 10 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2bjhB1 LEU 10 HB3 0.06 -0.02 0.04 -0.04 1.64 1.69 2bjhB1 LEU 10 HG -0.14 -0.03 -0.19 -0.04 1.64 1.24 2bjhB1 LEU 10 HD13 -0.31 0.02 0.00 -0.04 0.93 0.60 2bjhB1 LEU 10 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 2bjhB1 TYR 11 H 0.11 0.36 -0.43 -0.55 8.29 7.78 2bjhB1 TYR 11 HA -0.12 0.06 0.34 -0.75 4.56 4.07 2bjhB1 TYR 11 HB2 -0.02 0.06 0.05 -0.04 3.06 3.11 2bjhB1 TYR 11 HB3 -0.06 0.07 0.09 -0.04 2.98 3.04 2bjhB1 TYR 11 HD2 -0.04 0.09 -0.15 -0.04 7.15 7.00 2bjhB1 TYR 11 HE2 0.07 0.05 -0.19 -0.04 6.85 6.73 2bjhB1 ASN 12 H 0.04 0.46 -0.19 -0.55 8.53 8.29 2bjhB1 ASN 12 HA -0.22 0.00 0.38 -0.75 4.76 4.17 2bjhB1 ASN 12 HB2 -0.05 0.15 0.24 -0.04 2.88 3.17 2bjhB1 ASN 12 HB3 -0.09 -0.03 -0.00 -0.04 2.79 2.62 2bjhB1 ASN 12 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 2bjhB1 ASN 12 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2bjhB1 ARG 13 H -0.16 0.52 -0.23 -0.55 8.46 8.03 2bjhB1 ARG 13 HA -0.24 0.01 0.42 -0.75 4.34 3.78 2bjhB1 ARG 13 HB2 -0.16 -0.00 0.05 -0.04 1.90 1.74 2bjhB1 ARG 13 HB3 -0.20 0.09 0.12 -0.04 1.80 1.77 2bjhB1 ARG 13 HG2 -0.31 0.03 -0.17 -0.04 1.67 1.19 2bjhB1 ARG 13 HG3 -0.50 -0.10 -0.06 -0.04 1.67 0.97 2bjhB1 ARG 13 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.03 2bjhB1 ARG 13 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 2bjhB1 LEU 14 H -0.30 0.56 -0.18 -0.55 8.37 7.91 2bjhB1 LEU 14 HA -0.08 0.02 0.45 -0.75 4.35 3.98 2bjhB1 LEU 14 HB2 -0.41 0.09 0.12 -0.04 1.64 1.40 2bjhB1 LEU 14 HB3 0.11 -0.07 0.02 -0.04 1.64 1.67 2bjhB1 LEU 14 HG -0.21 0.42 0.07 -0.04 1.64 1.87 2bjhB1 LEU 14 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2bjhB1 LEU 14 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 2bjhB1 VAL 15 H -0.59 0.53 -0.24 -0.55 8.24 7.39 2bjhB1 VAL 15 HA -0.61 0.02 0.40 -0.75 4.13 3.19 2bjhB1 VAL 15 HB -0.47 0.15 0.15 -0.04 2.12 1.91 2bjhB1 VAL 15 HG13 -0.29 -0.00 -0.08 -0.04 0.97 0.55 2bjhB1 VAL 15 HG23 -1.26 0.04 -0.04 -0.04 0.95 -0.35 2bjhB1 GLU 16 H -0.32 0.48 -0.17 -0.55 8.60 8.04 2bjhB1 GLU 16 HA -0.26 0.04 0.38 -0.75 4.29 3.69 2bjhB1 GLU 16 HB2 -0.21 0.07 0.11 -0.04 2.09 2.02 2bjhB1 GLU 16 HB3 -0.26 0.10 0.12 -0.04 1.99 1.91 2bjhB1 GLU 16 HG2 -0.19 -0.04 -0.08 -0.04 2.34 1.99 2bjhB1 GLU 16 HG3 -0.16 -0.03 0.02 -0.04 2.34 2.13 2bjhB1 MET 17 H -0.27 0.59 -0.11 -0.55 8.47 8.14 2bjhB1 MET 17 HA -0.17 0.01 0.35 -0.75 4.52 3.96 2bjhB1 MET 17 HB2 0.14 0.08 0.07 -0.04 2.15 2.40 2bjhB1 MET 17 HB3 0.21 -0.04 -0.01 -0.04 2.03 2.15 2bjhB1 MET 17 HG2 -0.71 0.19 0.04 -0.04 2.63 2.10 2bjhB1 MET 17 HG3 -1.49 -0.01 -0.04 -0.04 2.56 0.97 2bjhB1 MET 17 HE3 0.01 -0.00 -0.15 -0.04 2.10 1.92 2bjhB1 ALA 18 H -0.35 0.38 -0.53 -0.55 8.40 7.36 2bjhB1 ALA 18 HA -1.59 -0.03 0.38 -0.75 4.34 2.35 2bjhB1 ALA 18 HB3 -0.42 0.04 0.04 -0.04 1.41 1.03 2bjhB1 THR 19 H -0.47 0.66 -0.05 -0.55 8.28 7.87 2bjhB1 THR 19 HA -1.06 0.00 0.29 -0.75 4.39 2.87 2bjhB1 THR 19 HB -0.43 0.08 0.14 -0.04 4.32 4.07 2bjhB1 THR 19 HG23 -1.04 -0.01 -0.11 -0.04 1.22 0.01 2bjhB1 ILE 20 H -0.34 0.50 -0.26 -0.55 8.25 7.61 2bjhB1 ILE 20 HA -0.20 0.04 0.29 -0.75 4.18 3.57 2bjhB1 ILE 20 HB -0.15 0.09 0.04 -0.04 1.89 1.84 2bjhB1 ILE 20 HG12 -0.14 -0.02 -0.05 -0.04 1.49 1.24 2bjhB1 ILE 20 HG13 -0.19 0.14 0.01 -0.04 1.21 1.13 2bjhB1 ILE 20 HG23 -0.06 -0.02 -0.31 -0.04 0.93 0.51 2bjhB1 ILE 20 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 2bjhB1 SER 21 H -0.23 0.60 -0.18 -0.55 8.46 8.10 2bjhB1 SER 21 HA 0.02 -0.01 0.34 -0.75 4.49 4.09 2bjhB1 SER 21 HB2 -0.39 0.14 0.15 -0.04 3.95 3.82 2bjhB1 SER 21 HB3 0.06 -0.15 -0.17 -0.04 3.93 3.62 2bjhB1 GLN 22 H -0.36 0.88 -0.11 -0.55 8.47 8.33 2bjhB1 GLN 22 HA 0.10 -0.08 0.48 -0.75 4.36 4.11 2bjhB1 GLN 22 HB2 -0.70 0.09 -0.04 -0.04 2.15 1.46 2bjhB1 GLN 22 HB3 -0.15 0.08 -0.18 -0.04 2.02 1.72 2bjhB1 GLN 22 HG2 -0.40 -0.03 -0.00 -0.04 2.40 1.92 2bjhB1 GLN 22 HG3 -0.37 0.07 -0.10 -0.04 2.39 1.96 2bjhB1 GLN 22 HE21 -0.39 -0.08 -0.01 -0.04 6.97 6.44 2bjhB1 GLN 22 HE22 -0.18 0.42 0.16 -0.04 7.69 8.04 2bjhB1 ALA 23 H -0.14 0.42 -0.49 -0.55 8.40 7.64 2bjhB1 ALA 23 HA 0.51 0.12 0.66 -0.75 4.34 4.88 2bjhB1 ALA 23 HB3 0.11 -0.02 0.06 -0.04 1.41 1.51 2bjhB1 ALA 24 H 0.07 0.48 -0.30 -0.55 8.40 8.10 2bjhB1 ALA 24 HA 0.11 -0.01 0.32 -0.75 4.34 4.00 2bjhB1 ALA 24 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 2bjhB1 TYR 25 H 0.32 0.31 -0.45 -0.55 8.29 7.92 2bjhB1 TYR 25 HA 0.16 0.02 0.52 -0.75 4.56 4.50 2bjhB1 TYR 25 HB2 0.11 0.52 0.14 -0.04 3.06 3.78 2bjhB1 TYR 25 HB3 0.10 -0.10 0.01 -0.04 2.98 2.95 2bjhB1 TYR 25 HD2 0.06 0.15 0.08 -0.04 7.15 7.39 2bjhB1 TYR 25 HE2 0.04 0.10 -0.09 -0.04 6.85 6.85 2bjhB1 ALA 26 H 0.21 0.19 -0.42 -0.55 8.40 7.83 2bjhB1 ALA 26 HA 0.11 0.12 0.68 -0.75 4.34 4.49 2bjhB1 ALA 26 HB3 0.06 -0.00 0.18 -0.04 1.41 1.61 2bjhB1 ASP 27 H -0.01 0.05 -0.00 -0.55 8.40 7.89 2bjhB1 ASP 27 HA 0.04 0.18 0.56 -0.75 4.63 4.65 2bjhB1 ASP 27 HB2 0.05 0.03 -0.21 -0.04 2.71 2.54 2bjhB1 ASP 27 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.58 2bjhB1 LEU 28 H -0.18 0.49 0.00 -0.55 8.37 8.14 2bjhB1 LEU 28 HA -0.20 0.04 0.08 -0.75 4.35 3.51 2bjhB1 LEU 28 HB2 -0.55 0.25 0.11 -0.04 1.64 1.41 2bjhB1 LEU 28 HB3 -0.35 -0.04 0.07 -0.04 1.64 1.28 2bjhB1 LEU 28 HG -2.02 -0.01 -0.35 -0.04 1.64 -0.79 2bjhB1 LEU 28 HD13 -0.93 -0.01 -0.15 -0.04 0.93 -0.20 2bjhB1 LEU 28 HD23 -0.31 -0.01 -0.25 -0.04 0.89 0.29 2bjhB1 CYS 29 H 0.09 0.15 0.14 -0.55 8.50 8.32 2bjhB1 CYS 29 HA -0.02 -0.01 0.33 -0.75 4.58 4.13 2bjhB1 CYS 29 HB2 0.27 0.04 0.20 -0.04 2.97 3.43 2bjhB1 CYS 29 HB3 0.01 0.03 -0.09 -0.04 2.97 2.87 2bjhB1 ASN 30 H -0.02 0.07 0.13 -0.55 8.53 8.16 2bjhB1 ASN 30 HA 0.02 0.03 0.35 -0.75 4.76 4.41 2bjhB1 ASN 30 HB2 -0.03 -0.08 -0.09 -0.04 2.88 2.64 2bjhB1 ASN 30 HB3 0.07 0.07 0.12 -0.04 2.79 3.00 2bjhB1 ASN 30 HD21 -0.12 -0.00 0.02 -0.04 7.03 6.89 2bjhB1 ASN 30 HD22 -0.22 -0.06 -0.02 -0.04 7.74 7.40 2bjhB1 ILE 31 H 0.01 0.10 -0.24 -0.55 8.25 7.58 2bjhB1 ILE 31 HA 0.00 0.11 0.57 -0.75 4.18 4.11 2bjhB1 ILE 31 HB -0.09 -0.07 0.03 -0.04 1.89 1.72 2bjhB1 ILE 31 HG12 -0.07 0.08 -0.06 -0.04 1.49 1.39 2bjhB1 ILE 31 HG13 -0.07 0.11 -0.21 -0.04 1.21 1.00 2bjhB1 ILE 31 HG23 -0.07 0.01 -0.25 -0.04 0.93 0.57 2bjhB1 ILE 31 HD13 -0.14 -0.04 -0.13 -0.04 0.88 0.53 2bjhB1 PRO 32 HA -0.04 0.02 0.39 -0.51 4.44 4.31 2bjhB1 PRO 32 HB2 -0.07 -0.06 0.04 -0.04 2.28 2.14 2bjhB1 PRO 32 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.96 2bjhB1 PRO 32 HG2 -0.12 0.02 0.04 -0.04 2.03 1.93 2bjhB1 PRO 32 HG3 -0.10 0.07 0.08 -0.04 2.03 2.03 2bjhB1 PRO 32 HD2 -0.10 0.08 0.11 -0.04 3.68 3.73 2bjhB1 PRO 32 HD3 -0.12 0.18 0.16 -0.04 3.65 3.83 2bjhB1 SER 33 H -0.03 0.10 0.17 -0.55 8.46 8.16 2bjhB1 SER 33 HA -0.03 0.21 0.46 -0.75 4.49 4.38 2bjhB1 SER 33 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 2bjhB1 SER 33 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 2bjhB1 THR 34 H -0.04 -0.02 -0.23 -0.55 8.28 7.44 2bjhB1 THR 34 HA -0.03 0.15 0.51 -0.75 4.39 4.27 2bjhB1 THR 34 HB -0.05 -0.14 0.08 -0.04 4.32 4.17 2bjhB1 THR 34 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.15 2bjhB1 ILE 35 H -0.05 0.25 -0.43 -0.55 8.25 7.46 2bjhB1 ILE 35 HA -0.05 0.17 0.87 -0.75 4.18 4.43 2bjhB1 ILE 35 HB -0.07 -0.10 -0.12 -0.04 1.89 1.56 2bjhB1 ILE 35 HG12 -0.05 -0.04 -0.15 -0.04 1.49 1.21 2bjhB1 ILE 35 HG13 -0.06 -0.06 -0.17 -0.04 1.21 0.88 2bjhB1 ILE 35 HG23 -0.07 -0.03 -0.05 -0.04 0.93 0.74 2bjhB1 ILE 35 HD13 -0.08 0.01 -0.58 -0.04 0.88 0.18 2bjhB1 ILE 36 H -0.04 0.59 0.37 -0.55 8.25 8.63 2bjhB1 ILE 36 HA -0.03 0.14 0.73 -0.75 4.18 4.26 2bjhB1 ILE 36 HB -0.02 -0.03 0.19 -0.04 1.89 1.99 2bjhB1 ILE 36 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2bjhB1 ILE 36 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 2bjhB1 ILE 36 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2bjhB1 ILE 36 HD13 -0.02 -0.02 0.12 -0.04 0.88 0.92 2bjhB1 LYS 37 H -0.04 0.16 0.16 -0.55 8.42 8.15 2bjhB1 LYS 37 HA -0.06 0.03 0.58 -0.75 4.32 4.11 2bjhB1 LYS 37 HB2 -0.13 0.02 0.08 -0.04 1.87 1.80 2bjhB1 LYS 37 HB3 -0.06 -0.03 0.19 -0.04 1.79 1.84 2bjhB1 LYS 37 HG2 -0.03 0.12 -0.18 -0.04 1.46 1.33 2bjhB1 LYS 37 HG3 -0.33 -0.04 -0.05 -0.04 1.46 1.00 2bjhB1 LYS 37 HD2 -0.27 0.05 0.01 -0.04 1.69 1.43 2bjhB1 LYS 37 HD3 -0.10 -0.05 0.00 -0.04 1.68 1.49 2bjhB1 LYS 37 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2bjhB1 LYS 37 HE3 -0.88 -0.03 -0.11 -0.04 2.99 1.92 2bjhB1 GLY 38 H 0.06 0.28 0.26 -0.55 8.43 8.48 2bjhB1 GLY 38 HA2 0.06 0.14 0.83 -0.51 4.01 4.52 2bjhB1 GLY 38 HA3 0.06 0.01 0.44 -0.51 4.01 4.01 2bjhB1 GLU 39 H 0.07 0.11 0.18 -0.55 8.60 8.42 2bjhB1 GLU 39 HA 0.07 0.04 0.48 -0.75 4.29 4.13 2bjhB1 GLU 39 HB2 0.04 0.01 0.16 -0.04 2.09 2.27 2bjhB1 GLU 39 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2bjhB1 GLU 39 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 2bjhB1 GLU 39 HG3 0.01 0.04 0.06 -0.04 2.34 2.42 2bjhB1 LYS 40 H 0.00 0.10 0.21 -0.55 8.42 8.17 2bjhB1 LYS 40 HA -0.29 0.22 1.20 -0.75 4.32 4.69 2bjhB1 LYS 40 HB2 -0.15 0.03 0.06 -0.04 1.87 1.78 2bjhB1 LYS 40 HB3 -0.15 -0.09 0.10 -0.04 1.79 1.61 2bjhB1 LYS 40 HG2 -0.41 -0.08 -0.41 -0.04 1.46 0.52 2bjhB1 LYS 40 HG3 -1.31 0.47 0.26 -0.04 1.46 0.84 2bjhB1 LYS 40 HD2 -0.35 0.00 -0.01 -0.04 1.69 1.29 2bjhB1 LYS 40 HD3 -0.30 -0.09 -0.05 -0.04 1.68 1.20 2bjhB1 LYS 40 HE2 -0.47 0.01 0.02 -0.04 2.99 2.51 2bjhB1 LYS 40 HE3 -1.33 0.02 0.01 -0.04 2.99 1.65 2bjhB1 ILE 41 H -0.43 0.83 0.07 -0.55 8.25 8.17 2bjhB1 ILE 41 HA -0.08 0.08 0.60 -0.75 4.18 4.02 2bjhB1 ILE 41 HB -0.26 -0.13 -0.01 -0.04 1.89 1.45 2bjhB1 ILE 41 HG12 -0.07 0.01 -0.21 -0.04 1.49 1.18 2bjhB1 ILE 41 HG13 -0.14 -0.01 -0.37 -0.04 1.21 0.65 2bjhB1 ILE 41 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 2bjhB1 ILE 41 HD13 -0.33 0.00 -0.17 -0.04 0.88 0.34 2bjhB1 TYR 42 H 0.00 0.24 0.16 -0.55 8.29 8.14 2bjhB1 TYR 42 HA -0.11 0.41 0.69 -0.75 4.56 4.80 2bjhB1 TYR 42 HB2 -0.20 0.11 -0.30 -0.04 3.06 2.63 2bjhB1 TYR 42 HB3 -0.11 -0.01 -0.07 -0.04 2.98 2.75 2bjhB1 TYR 42 HD2 -0.08 0.07 -0.11 -0.04 7.15 6.99 2bjhB1 TYR 42 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 2bjhB1 ASN 43 H -0.59 0.38 -0.01 -0.55 8.53 7.77 2bjhB1 ASN 43 HA -0.31 0.17 0.75 -0.75 4.76 4.61 2bjhB1 ASN 43 HB2 -0.15 0.21 -0.08 -0.04 2.88 2.82 2bjhB1 ASN 43 HB3 -0.18 -0.16 0.14 -0.04 2.79 2.55 2bjhB1 ASN 43 HD21 -0.10 -0.04 0.10 -0.04 7.03 6.95 2bjhB1 ASN 43 HD22 -0.11 0.55 0.17 -0.04 7.74 8.30 2bjhB1 ALA 44 H -0.49 0.25 0.07 -0.55 8.40 7.68 2bjhB1 ALA 44 HA -0.46 0.10 0.37 -0.75 4.34 3.59 2bjhB1 ALA 44 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2bjhB1 GLN 45 H -0.15 0.06 -0.24 -0.55 8.47 7.60 2bjhB1 GLN 45 HA -0.05 0.12 0.43 -0.75 4.36 4.11 2bjhB1 GLN 45 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 2bjhB1 GLN 45 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.97 2bjhB1 GLN 45 HG2 -0.06 -0.08 0.04 -0.04 2.40 2.26 2bjhB1 GLN 45 HG3 -0.04 0.06 0.02 -0.04 2.39 2.38 2bjhB1 GLN 45 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2bjhB1 GLN 45 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 2bjhB1 THR 46 H -0.11 0.12 -0.08 -0.55 8.28 7.66 2bjhB1 THR 46 HA -0.01 0.19 0.71 -0.75 4.39 4.53 2bjhB1 THR 46 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2bjhB1 THR 46 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.05 2bjhB1 ASP 47 H -0.14 0.32 -0.28 -0.55 8.40 7.75 2bjhB1 ASP 47 HA -0.10 0.05 0.18 -0.75 4.63 4.02 2bjhB1 ASP 47 HB2 0.02 0.07 -0.15 -0.04 2.71 2.61 2bjhB1 ASP 47 HB3 0.04 0.04 -0.15 -0.04 2.70 2.59 2bjhB1 ILE 48 H -0.07 0.02 -0.33 -0.55 8.25 7.32 2bjhB1 ILE 48 HA 0.06 0.09 0.48 -0.75 4.18 4.06 2bjhB1 ILE 48 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 2bjhB1 ILE 48 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.23 2bjhB1 ILE 48 HG13 0.04 0.07 -0.03 -0.04 1.21 1.25 2bjhB1 ILE 48 HG23 0.18 0.02 -0.25 -0.04 0.93 0.85 2bjhB1 ILE 48 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 2bjhB1 ASN 49 H 0.06 0.19 0.20 -0.55 8.53 8.43 2bjhB1 ASN 49 HA -0.05 0.31 1.02 -0.75 4.76 5.29 2bjhB1 ASN 49 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 2bjhB1 ASN 49 HB3 -0.26 0.07 0.02 -0.04 2.79 2.58 2bjhB1 ASN 49 HD21 0.22 -0.10 -0.13 -0.04 7.03 6.98 2bjhB1 ASN 49 HD22 0.09 0.23 -0.09 -0.04 7.74 7.92 2bjhB1 GLY 50 H -0.50 0.76 0.42 -0.55 8.43 8.57 2bjhB1 GLY 50 HA2 -0.21 0.08 0.66 -0.51 4.01 4.03 2bjhB1 GLY 50 HA3 -0.40 0.04 0.43 -0.51 4.01 3.57 2bjhB1 TRP 51 H -0.01 0.54 0.35 -0.55 7.97 8.30 2bjhB1 TRP 51 HA -0.07 0.19 0.91 -0.75 4.62 4.90 2bjhB1 TRP 51 HB2 -0.07 -0.09 -0.08 -0.04 3.23 2.96 2bjhB1 TRP 51 HB3 -0.05 0.06 -0.14 -0.04 3.23 3.06 2bjhB1 TRP 51 HD1 -0.03 0.16 -0.20 -0.04 7.22 7.11 2bjhB1 TRP 51 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.05 2bjhB1 TRP 51 HE3 -0.06 -0.07 -0.26 -0.04 7.59 7.17 2bjhB1 TRP 51 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.31 2bjhB1 TRP 51 HZ3 -0.03 0.07 -0.08 -0.04 7.13 7.05 2bjhB1 TRP 51 HH2 -0.00 0.18 -0.07 -0.04 7.19 7.25 2bjhB1 ILE 52 H 0.16 0.66 0.24 -0.55 8.25 8.76 2bjhB1 ILE 52 HA 0.04 0.24 1.02 -0.75 4.18 4.72 2bjhB1 ILE 52 HB 0.05 -0.10 0.17 -0.04 1.89 1.97 2bjhB1 ILE 52 HG12 0.02 0.02 -0.27 -0.04 1.49 1.23 2bjhB1 ILE 52 HG13 0.00 0.03 -0.11 -0.04 1.21 1.09 2bjhB1 ILE 52 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2bjhB1 ILE 52 HD13 -0.01 -0.05 -0.23 -0.04 0.88 0.55 2bjhB1 LEU 53 H 0.03 0.92 0.39 -0.55 8.37 9.17 2bjhB1 LEU 53 HA 0.01 0.22 0.99 -0.75 4.35 4.82 2bjhB1 LEU 53 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.49 2bjhB1 LEU 53 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.58 2bjhB1 LEU 53 HG 0.04 0.01 -0.33 -0.04 1.64 1.32 2bjhB1 LEU 53 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.63 2bjhB1 LEU 53 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 2bjhB1 ARG 54 H -0.02 0.42 0.27 -0.55 8.46 8.58 2bjhB1 ARG 54 HA -0.01 0.24 0.87 -0.75 4.34 4.68 2bjhB1 ARG 54 HB2 -0.04 0.05 -0.16 -0.04 1.90 1.71 2bjhB1 ARG 54 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.71 2bjhB1 ARG 54 HG2 0.03 -0.07 -0.17 -0.04 1.67 1.42 2bjhB1 ARG 54 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.67 2bjhB1 ARG 54 HD2 -1.22 0.02 -0.10 -0.04 3.22 1.89 2bjhB1 ARG 54 HD3 -0.42 0.03 -0.06 -0.04 3.22 2.74 2bjhB1 ASP 55 H -0.04 0.89 0.26 -0.55 8.40 8.97 2bjhB1 ASP 55 HA -0.06 0.31 0.97 -0.75 4.63 5.10 2bjhB1 ASP 55 HB2 -0.07 0.04 -0.08 -0.04 2.71 2.56 2bjhB1 ASP 55 HB3 -0.10 0.01 0.16 -0.04 2.70 2.72 2bjhB1 ASP 56 H -0.03 0.35 0.12 -0.55 8.40 8.28 2bjhB1 ASP 56 HA -0.08 0.11 0.46 -0.75 4.63 4.36 2bjhB1 ASP 56 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 2bjhB1 ASP 56 HB3 0.09 0.05 0.08 -0.04 2.70 2.88 2bjhB1 THR 57 H -0.07 0.07 -0.17 -0.55 8.28 7.57 2bjhB1 THR 57 HA -0.05 0.17 0.54 -0.75 4.39 4.30 2bjhB1 THR 57 HB -0.06 -0.09 0.08 -0.04 4.32 4.21 2bjhB1 THR 57 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 2bjhB1 SER 58 H -0.11 -0.02 -0.14 -0.55 8.46 7.64 2bjhB1 SER 58 HA -0.10 0.12 0.44 -0.75 4.49 4.20 2bjhB1 SER 58 HB2 -0.09 -0.07 0.01 -0.04 3.95 3.76 2bjhB1 SER 58 HB3 -0.11 -0.02 -0.02 -0.04 3.93 3.74 2bjhB1 LYS 59 H -0.29 -0.03 -0.64 -0.55 8.42 6.92 2bjhB1 LYS 59 HA -1.18 -0.01 0.29 -0.75 4.32 2.67 2bjhB1 LYS 59 HB2 -0.23 0.17 -0.18 -0.04 1.87 1.59 2bjhB1 LYS 59 HB3 -0.42 -0.06 0.19 -0.04 1.79 1.46 2bjhB1 LYS 59 HG2 -0.15 -0.06 -0.03 -0.04 1.46 1.18 2bjhB1 LYS 59 HG3 -0.38 0.08 -0.01 -0.04 1.46 1.11 2bjhB1 LYS 59 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 2bjhB1 LYS 59 HD3 -0.14 0.09 -0.36 -0.04 1.68 1.23 2bjhB1 LYS 59 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2bjhB1 LYS 59 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 2bjhB1 GLU 60 H -0.29 0.38 0.11 -0.55 8.60 8.26 2bjhB1 GLU 60 HA -0.03 0.14 0.75 -0.75 4.29 4.39 2bjhB1 GLU 60 HB2 -0.01 0.07 -0.07 -0.04 2.09 2.04 2bjhB1 GLU 60 HB3 -0.08 0.15 -0.37 -0.04 1.99 1.65 2bjhB1 GLU 60 HG2 -0.09 -0.13 -0.13 -0.04 2.34 1.94 2bjhB1 GLU 60 HG3 -0.04 -0.05 -0.42 -0.04 2.34 1.79 2bjhB1 ILE 61 H 0.07 1.17 0.35 -0.55 8.25 9.29 2bjhB1 ILE 61 HA 0.03 0.14 0.99 -0.75 4.18 4.58 2bjhB1 ILE 61 HB 0.03 0.06 0.20 -0.04 1.89 2.14 2bjhB1 ILE 61 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.43 2bjhB1 ILE 61 HG13 0.21 -0.11 -0.21 -0.04 1.21 1.05 2bjhB1 ILE 61 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 2bjhB1 ILE 61 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 2bjhB1 ILE 62 H 0.01 0.30 0.05 -0.55 8.25 8.05 2bjhB1 ILE 62 HA 0.04 0.31 0.99 -0.75 4.18 4.76 2bjhB1 ILE 62 HB -0.01 -0.10 -0.03 -0.04 1.89 1.71 2bjhB1 ILE 62 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.27 2bjhB1 ILE 62 HG13 -0.02 -0.05 -0.39 -0.04 1.21 0.72 2bjhB1 ILE 62 HG23 0.01 -0.01 -0.37 -0.04 0.93 0.52 2bjhB1 ILE 62 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.58 2bjhB1 THR 63 H 0.06 0.73 0.41 -0.55 8.28 8.94 2bjhB1 THR 63 HA -0.01 0.30 1.21 -0.75 4.39 5.13 2bjhB1 THR 63 HB 0.08 -0.05 0.27 -0.04 4.32 4.58 2bjhB1 THR 63 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.89 2bjhB1 VAL 64 H -0.02 0.58 0.32 -0.55 8.24 8.58 2bjhB1 VAL 64 HA 0.08 0.41 1.13 -0.75 4.13 4.99 2bjhB1 VAL 64 HB 0.18 -0.07 -0.08 -0.04 2.12 2.12 2bjhB1 VAL 64 HG13 0.09 0.03 -0.17 -0.04 0.97 0.88 2bjhB1 VAL 64 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 2bjhB1 PHE 65 H 0.22 0.40 0.45 -0.55 8.34 8.85 2bjhB1 PHE 65 HA 0.05 0.24 1.10 -0.75 4.62 5.25 2bjhB1 PHE 65 HB2 0.03 0.09 0.15 -0.04 3.15 3.38 2bjhB1 PHE 65 HB3 0.01 0.01 0.06 -0.04 3.06 3.11 2bjhB1 PHE 65 HD2 0.04 0.06 -0.17 -0.04 7.28 7.17 2bjhB1 PHE 65 HE2 0.09 -0.03 -0.21 -0.04 7.38 7.19 2bjhB1 PHE 65 HZ 0.18 -0.04 -0.16 -0.04 7.32 7.27 2bjhB1 ARG 66 H 0.12 0.66 0.34 -0.55 8.46 9.02 2bjhB1 ARG 66 HA -0.15 0.08 0.68 -0.75 4.34 4.19 2bjhB1 ARG 66 HB2 0.06 0.09 0.02 -0.04 1.90 2.02 2bjhB1 ARG 66 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.81 2bjhB1 ARG 66 HG2 -0.61 0.01 -0.03 -0.04 1.67 1.00 2bjhB1 ARG 66 HG3 -0.44 -0.05 -0.51 -0.04 1.67 0.63 2bjhB1 ARG 66 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 2bjhB1 ARG 66 HD3 0.06 0.10 0.04 -0.04 3.22 3.38 2bjhB1 GLY 67 H -0.87 0.17 0.16 -0.55 8.43 7.34 2bjhB1 GLY 67 HA2 0.09 -0.36 0.77 -0.51 4.01 3.99 2bjhB1 GLY 67 HA3 0.35 0.12 0.50 -0.51 4.01 4.47 2bjhB1 THR 68 H 0.26 -0.03 0.22 -0.55 8.28 8.18 2bjhB1 THR 68 HA 0.16 0.02 0.42 -0.75 4.39 4.23 2bjhB1 THR 68 HB 0.23 0.01 0.17 -0.04 4.32 4.69 2bjhB1 THR 68 HG23 0.14 -0.02 -0.11 -0.04 1.22 1.19 2bjhB1 GLY 69 H 0.14 0.08 0.23 -0.55 8.43 8.33 2bjhB1 GLY 69 HA2 0.21 0.18 0.82 -0.51 4.01 4.71 2bjhB1 GLY 69 HA3 0.17 0.15 0.39 -0.51 4.01 4.21 2bjhB1 SER 70 H 0.12 0.15 0.15 -0.55 8.46 8.33 2bjhB1 SER 70 HA 0.08 0.20 0.46 -0.75 4.49 4.48 2bjhB1 SER 70 HB2 0.07 -0.09 0.24 -0.04 3.95 4.12 2bjhB1 SER 70 HB3 0.08 0.34 -0.07 -0.04 3.93 4.24 2bjhB1 ASP 71 H 0.06 0.25 0.19 -0.55 8.40 8.35 2bjhB1 ASP 71 HA 0.05 0.12 0.50 -0.75 4.63 4.55 2bjhB1 ASP 71 HB2 0.03 0.07 0.03 -0.04 2.71 2.80 2bjhB1 ASP 71 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 2bjhB1 THR 72 H 0.05 0.12 -0.01 -0.55 8.28 7.89 2bjhB1 THR 72 HA 0.03 0.11 0.38 -0.75 4.39 4.16 2bjhB1 THR 72 HB 0.04 0.06 -0.15 -0.04 4.32 4.23 2bjhB1 THR 72 HG23 0.02 0.07 0.01 -0.04 1.22 1.27 2bjhB1 ASN 73 H 0.07 0.01 -0.36 -0.55 8.53 7.71 2bjhB1 ASN 73 HA 0.09 0.19 0.44 -0.75 4.76 4.73 2bjhB1 ASN 73 HB2 0.11 -0.08 0.15 -0.04 2.88 3.02 2bjhB1 ASN 73 HB3 0.13 -0.06 0.03 -0.04 2.79 2.85 2bjhB1 ASN 73 HD21 0.06 0.33 -0.20 -0.04 7.03 7.18 2bjhB1 ASN 73 HD22 0.07 0.02 -0.11 -0.04 7.74 7.68 2bjhB1 LEU 74 H 0.08 0.35 -0.23 -0.55 8.37 8.02 2bjhB1 LEU 74 HA 0.10 -0.01 0.42 -0.75 4.35 4.10 2bjhB1 LEU 74 HB2 0.08 0.03 0.15 -0.04 1.64 1.86 2bjhB1 LEU 74 HB3 0.05 0.15 0.12 -0.04 1.64 1.92 2bjhB1 LEU 74 HG 0.04 -0.01 0.01 -0.04 1.64 1.63 2bjhB1 LEU 74 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 2bjhB1 LEU 74 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 2bjhB1 GLN 75 H 0.05 0.34 -0.40 -0.55 8.47 7.92 2bjhB1 GLN 75 HA 0.01 0.04 0.46 -0.75 4.36 4.12 2bjhB1 GLN 75 HB2 0.03 0.19 0.14 -0.04 2.15 2.47 2bjhB1 GLN 75 HB3 0.01 -0.04 0.03 -0.04 2.02 1.99 2bjhB1 GLN 75 HG2 0.01 -0.05 0.01 -0.04 2.40 2.34 2bjhB1 GLN 75 HG3 0.03 0.31 0.10 -0.04 2.39 2.79 2bjhB1 GLN 75 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2bjhB1 GLN 75 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2bjhB1 LEU 76 H 0.06 0.34 -0.18 -0.55 8.37 8.05 2bjhB1 LEU 76 HA 0.04 0.01 0.41 -0.75 4.35 4.06 2bjhB1 LEU 76 HB2 0.14 0.15 0.14 -0.04 1.64 2.02 2bjhB1 LEU 76 HB3 0.12 -0.06 -0.12 -0.04 1.64 1.54 2bjhB1 LEU 76 HG 0.06 0.24 0.15 -0.04 1.64 2.05 2bjhB1 LEU 76 HD13 0.09 -0.04 0.01 -0.04 0.93 0.96 2bjhB1 LEU 76 HD23 0.06 0.03 0.04 -0.04 0.89 0.98 2bjhB1 ASP 77 H 0.09 0.35 -0.26 -0.55 8.40 8.03 2bjhB1 ASP 77 HA -0.06 -0.00 0.38 -0.75 4.63 4.20 2bjhB1 ASP 77 HB2 0.11 0.14 0.15 -0.04 2.71 3.07 2bjhB1 ASP 77 HB3 0.16 -0.02 -0.02 -0.04 2.70 2.78 2bjhB1 THR 78 H 0.03 0.43 -0.19 -0.55 8.28 8.00 2bjhB1 THR 78 HA -0.12 0.05 0.41 -0.75 4.39 3.97 2bjhB1 THR 78 HB -0.15 -0.07 0.18 -0.04 4.32 4.24 2bjhB1 THR 78 HG23 -0.02 0.07 0.08 -0.04 1.22 1.30 2bjhB1 ASN 79 H -0.01 0.34 -0.60 -0.55 8.53 7.72 2bjhB1 ASN 79 HA -0.12 0.17 1.08 -0.75 4.76 5.13 2bjhB1 ASN 79 HB2 -0.04 0.12 0.04 -0.04 2.88 2.96 2bjhB1 ASN 79 HB3 -0.05 -0.06 0.24 -0.04 2.79 2.88 2bjhB1 ASN 79 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 2bjhB1 ASN 79 HD22 -0.04 0.07 0.02 -0.04 7.74 7.74 2bjhB1 TYR 80 H -0.10 0.27 0.08 -0.55 8.29 7.98 2bjhB1 TYR 80 HA -0.46 0.14 0.62 -0.75 4.56 4.11 2bjhB1 TYR 80 HB2 -0.10 0.01 0.08 -0.04 3.06 3.01 2bjhB1 TYR 80 HB3 -0.13 0.01 0.16 -0.04 2.98 2.97 2bjhB1 TYR 80 HD2 -0.23 -0.04 -0.30 -0.04 7.15 6.54 2bjhB1 TYR 80 HE2 -0.05 0.16 0.03 -0.04 6.85 6.95 2bjhB1 THR 81 H -0.03 0.01 -0.38 -0.55 8.28 7.34 2bjhB1 THR 81 HA 0.02 0.05 0.42 -0.75 4.39 4.13 2bjhB1 THR 81 HB -0.02 -0.06 0.08 -0.04 4.32 4.27 2bjhB1 THR 81 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 2bjhB1 LEU 82 H -0.01 0.11 0.24 -0.55 8.37 8.16 2bjhB1 LEU 82 HA -0.12 0.12 0.43 -0.75 4.35 4.03 2bjhB1 LEU 82 HB2 -0.11 -0.01 0.13 -0.04 1.64 1.61 2bjhB1 LEU 82 HB3 -0.17 -0.04 -0.09 -0.04 1.64 1.29 2bjhB1 LEU 82 HG -0.29 0.10 -0.06 -0.04 1.64 1.35 2bjhB1 LEU 82 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 2bjhB1 LEU 82 HD23 -0.76 -0.02 -0.34 -0.04 0.89 -0.26 2bjhB1 THR 83 H -0.16 0.32 0.23 -0.55 8.28 8.12 2bjhB1 THR 83 HA -0.13 0.16 0.73 -0.75 4.39 4.41 2bjhB1 THR 83 HB -0.11 0.04 -0.26 -0.04 4.32 3.94 2bjhB1 THR 83 HG23 -0.40 0.05 -0.14 -0.04 1.22 0.69 2bjhB1 PRO 84 HA -0.07 0.38 0.67 -0.51 4.44 4.91 2bjhB1 PRO 84 HB2 -0.06 -0.06 0.08 -0.04 2.28 2.20 2bjhB1 PRO 84 HB3 -0.03 0.09 0.05 -0.04 2.02 2.09 2bjhB1 PRO 84 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 2bjhB1 PRO 84 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 2bjhB1 PRO 84 HD2 -0.12 0.09 0.21 -0.04 3.68 3.83 2bjhB1 PRO 84 HD3 -0.10 0.17 0.20 -0.04 3.65 3.87 2bjhB1 PHE 85 H 0.09 0.43 -0.07 -0.55 8.34 8.23 2bjhB1 PHE 85 HA -0.02 0.08 0.40 -0.75 4.62 4.32 2bjhB1 PHE 85 HB2 -0.14 -0.05 -0.10 -0.04 3.15 2.81 2bjhB1 PHE 85 HB3 -0.04 0.10 0.10 -0.04 3.06 3.18 2bjhB1 PHE 85 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 2bjhB1 PHE 85 HE2 -0.29 0.02 -0.09 -0.04 7.38 6.97 2bjhB1 PHE 85 HZ -0.72 0.21 -0.02 -0.04 7.32 6.75 2bjhB1 ASP 86 H 0.04 0.80 -0.16 -0.55 8.40 8.53 2bjhB1 ASP 86 HA 0.02 0.05 0.15 -0.75 4.63 4.09 2bjhB1 ASP 86 HB2 0.18 0.02 0.06 -0.04 2.71 2.93 2bjhB1 ASP 86 HB3 0.07 0.00 -0.03 -0.04 2.70 2.71 2bjhB1 THR 87 H 0.08 0.05 -0.48 -0.55 8.28 7.38 2bjhB1 THR 87 HA 0.02 0.08 0.42 -0.75 4.39 4.16 2bjhB1 THR 87 HB 0.19 0.01 0.05 -0.04 4.32 4.54 2bjhB1 THR 87 HG23 0.21 -0.02 -0.03 -0.04 1.22 1.34 2bjhB1 LEU 88 H -0.30 0.56 -0.40 -0.55 8.37 7.69 2bjhB1 LEU 88 HA -0.09 0.18 0.77 -0.75 4.35 4.46 2bjhB1 LEU 88 HB2 -0.32 0.02 -0.18 -0.04 1.64 1.12 2bjhB1 LEU 88 HB3 -0.41 -0.01 0.09 -0.04 1.64 1.27 2bjhB1 LEU 88 HG -0.15 -0.20 -0.06 -0.04 1.64 1.19 2bjhB1 LEU 88 HD13 0.04 0.03 0.04 -0.04 0.93 1.00 2bjhB1 LEU 88 HD23 -0.34 0.01 -0.11 -0.04 0.89 0.41 2bjhB1 PRO 89 HA -0.01 0.04 0.28 -0.51 4.44 4.24 2bjhB1 PRO 89 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 2bjhB1 PRO 89 HB3 0.00 0.00 0.02 -0.04 2.02 2.00 2bjhB1 PRO 89 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2bjhB1 PRO 89 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 2bjhB1 PRO 89 HD2 -0.02 0.09 0.05 -0.04 3.68 3.76 2bjhB1 PRO 89 HD3 -0.04 0.27 -0.45 -0.04 3.65 3.39 2bjhB1 GLN 90 H -0.00 0.14 -0.29 -0.55 8.47 7.77 2bjhB1 GLN 90 HA 0.03 0.02 0.30 -0.75 4.36 3.96 2bjhB1 GLN 90 HB2 0.09 0.01 0.06 -0.04 2.15 2.27 2bjhB1 GLN 90 HB3 0.05 -0.00 0.06 -0.04 2.02 2.08 2bjhB1 GLN 90 HG2 -0.01 -0.06 -0.19 -0.04 2.40 2.10 2bjhB1 GLN 90 HG3 0.17 0.03 -0.21 -0.04 2.39 2.33 2bjhB1 GLN 90 HE21 0.09 0.08 0.03 -0.04 6.97 7.13 2bjhB1 GLN 90 HE22 0.17 0.00 -0.02 -0.04 7.69 7.80 2bjhB1 CYS 91 H -0.06 0.61 -0.56 -0.55 8.50 7.94 2bjhB1 CYS 91 HA -0.03 0.05 0.54 -0.75 4.58 4.39 2bjhB1 CYS 91 HB2 -0.32 0.06 0.08 -0.04 2.97 2.75 2bjhB1 CYS 91 HB3 0.02 -0.00 0.18 -0.04 2.97 3.12 2bjhB1 ASN 92 H 0.07 0.37 0.09 -0.55 8.53 8.51 2bjhB1 ASN 92 HA 0.03 0.02 0.31 -0.75 4.76 4.36 2bjhB1 ASN 92 HB2 0.05 0.09 0.12 -0.04 2.88 3.09 2bjhB1 ASN 92 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 2bjhB1 ASN 92 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 2bjhB1 ASN 92 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 2bjhB1 ASP 93 H 0.02 0.17 0.19 -0.55 8.40 8.23 2bjhB1 ASP 93 HA 0.01 0.02 0.33 -0.75 4.63 4.23 2bjhB1 ASP 93 HB2 0.02 0.16 0.04 -0.04 2.71 2.89 2bjhB1 ASP 93 HB3 0.00 -0.04 0.17 -0.04 2.70 2.79 2bjhB1 CYS 94 H 0.05 0.55 -0.29 -0.55 8.50 8.25 2bjhB1 CYS 94 HA 0.06 -0.08 0.40 -0.75 4.58 4.21 2bjhB1 CYS 94 HB2 0.16 0.04 0.00 -0.04 2.97 3.14 2bjhB1 CYS 94 HB3 0.20 -0.08 -0.06 -0.04 2.97 3.00 2bjhB1 GLU 95 H -0.06 0.16 0.24 -0.55 8.60 8.39 2bjhB1 GLU 95 HA -0.14 0.26 0.65 -0.75 4.29 4.31 2bjhB1 GLU 95 HB2 -0.17 -0.09 0.00 -0.04 2.09 1.80 2bjhB1 GLU 95 HB3 -0.17 -0.03 -0.15 -0.04 1.99 1.60 2bjhB1 GLU 95 HG2 -0.08 0.11 -0.34 -0.04 2.34 1.99 2bjhB1 GLU 95 HG3 -0.07 0.10 -0.37 -0.04 2.34 1.95 2bjhB1 VAL 96 H -0.25 0.70 0.29 -0.55 8.24 8.43 2bjhB1 VAL 96 HA -0.36 0.11 1.15 -0.75 4.13 4.27 2bjhB1 VAL 96 HB -0.42 0.11 0.15 -0.04 2.12 1.92 2bjhB1 VAL 96 HG13 -1.55 -0.04 -0.21 -0.04 0.97 -0.87 2bjhB1 VAL 96 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 2bjhB1 HIS 97 H 0.12 0.71 0.20 -0.55 8.41 8.90 2bjhB1 HIS 97 HA 0.25 0.05 0.32 -0.75 4.63 4.51 2bjhB1 HIS 97 HB2 0.23 0.17 0.10 -0.04 3.26 3.72 2bjhB1 HIS 97 HB3 0.23 -0.09 0.15 -0.04 3.20 3.45 2bjhB1 HIS 97 HD2 -0.29 0.10 -0.01 -0.04 6.97 6.73 2bjhB1 HIS 97 HE1 -0.65 0.45 0.19 -0.04 7.75 7.69 2bjhB1 GLY 98 H -0.09 0.29 0.09 -0.55 8.43 8.17 2bjhB1 GLY 98 HA2 0.10 0.02 0.38 -0.51 4.01 3.99 2bjhB1 GLY 98 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2bjhB1 GLY 99 H -0.13 0.54 0.11 -0.55 8.43 8.40 2bjhB1 GLY 99 HA2 0.07 -0.01 0.50 -0.51 4.01 4.06 2bjhB1 GLY 99 HA3 0.06 0.61 0.52 -0.51 4.01 4.69 2bjhB1 TYR 100 H 0.34 0.20 -0.27 -0.55 8.29 8.01 2bjhB1 TYR 100 HA 0.05 0.02 0.46 -0.75 4.56 4.33 2bjhB1 TYR 100 HB2 -0.02 0.14 -0.03 -0.04 3.06 3.11 2bjhB1 TYR 100 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.76 2bjhB1 TYR 100 HD2 -0.30 0.01 -0.09 -0.04 7.15 6.73 2bjhB1 TYR 100 HE2 -0.30 0.01 -0.09 -0.04 6.85 6.42 2bjhB1 TYR 101 H 0.35 0.48 -0.35 -0.55 8.29 8.23 2bjhB1 TYR 101 HA 0.33 -0.02 0.47 -0.75 4.56 4.59 2bjhB1 TYR 101 HB2 0.12 0.09 -0.06 -0.04 3.06 3.18 2bjhB1 TYR 101 HB3 0.12 0.19 0.08 -0.04 2.98 3.34 2bjhB1 TYR 101 HD2 0.24 0.02 -0.11 -0.04 7.15 7.26 2bjhB1 TYR 101 HE2 0.28 -0.07 -0.03 -0.04 6.85 6.99 2bjhB1 ILE 102 H 0.20 0.41 -0.34 -0.55 8.25 7.97 2bjhB1 ILE 102 HA 0.01 0.04 0.41 -0.75 4.18 3.89 2bjhB1 ILE 102 HB 0.09 0.25 0.21 -0.04 1.89 2.39 2bjhB1 ILE 102 HG12 0.14 0.26 0.04 -0.04 1.49 1.90 2bjhB1 ILE 102 HG13 0.07 -0.05 -0.01 -0.04 1.21 1.18 2bjhB1 ILE 102 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 2bjhB1 ILE 102 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.87 2bjhB1 GLY 103 H 0.13 0.35 -0.12 -0.55 8.43 8.24 2bjhB1 GLY 103 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 2bjhB1 GLY 103 HA3 0.09 0.04 0.25 -0.51 4.01 3.88 2bjhB1 TRP 104 H 0.22 0.62 -0.26 -0.55 7.97 8.00 2bjhB1 TRP 104 HA -0.06 0.04 0.41 -0.75 4.62 4.26 2bjhB1 TRP 104 HB2 -0.04 0.00 0.06 -0.04 3.23 3.21 2bjhB1 TRP 104 HB3 -0.06 0.13 0.22 -0.04 3.23 3.48 2bjhB1 TRP 104 HD1 -0.19 0.04 0.02 -0.04 7.22 7.04 2bjhB1 TRP 104 HE1 -0.02 -0.06 -0.09 -0.04 10.20 10.00 2bjhB1 TRP 104 HE3 0.01 0.03 -0.06 -0.04 7.59 7.53 2bjhB1 TRP 104 HZ2 -0.03 0.05 -0.09 -0.04 7.44 7.33 2bjhB1 TRP 104 HZ3 0.13 0.02 -0.07 -0.04 7.13 7.16 2bjhB1 TRP 104 HH2 0.09 0.05 -0.06 -0.04 7.19 7.23 2bjhB1 ILE 105 H -0.39 0.66 -0.01 -0.55 8.25 7.96 2bjhB1 ILE 105 HA -0.95 -0.04 0.36 -0.75 4.18 2.79 2bjhB1 ILE 105 HB -0.35 -0.05 0.12 -0.04 1.89 1.57 2bjhB1 ILE 105 HG12 -0.26 0.19 0.04 -0.04 1.49 1.43 2bjhB1 ILE 105 HG13 -0.21 -0.02 -0.47 -0.04 1.21 0.47 2bjhB1 ILE 105 HG23 -0.80 0.08 0.08 -0.04 0.93 0.24 2bjhB1 ILE 105 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.67 2bjhB1 SER 106 H -0.21 0.09 -1.45 -0.55 8.46 6.34 2bjhB1 SER 106 HA -0.15 0.03 0.53 -0.75 4.49 4.15 2bjhB1 SER 106 HB2 -0.08 0.12 0.10 -0.04 3.95 4.05 2bjhB1 SER 106 HB3 -0.07 0.32 0.20 -0.04 3.93 4.34 2bjhB1 VAL 107 H -0.24 0.61 0.01 -0.55 8.24 8.07 2bjhB1 VAL 107 HA -0.11 0.18 0.91 -0.75 4.13 4.35 2bjhB1 VAL 107 HB 0.03 -0.10 0.03 -0.04 2.12 2.04 2bjhB1 VAL 107 HG13 -0.01 0.02 -0.28 -0.04 0.97 0.65 2bjhB1 VAL 107 HG23 0.15 0.07 -0.08 -0.04 0.95 1.06 2bjhB1 GLN 108 H -0.60 0.43 0.05 -0.55 8.47 7.80 2bjhB1 GLN 108 HA -0.71 0.03 0.30 -0.75 4.36 3.23 2bjhB1 GLN 108 HB2 -1.90 0.03 -0.00 -0.04 2.15 0.24 2bjhB1 GLN 108 HB3 -0.67 0.03 0.11 -0.04 2.02 1.45 2bjhB1 GLN 108 HG2 -0.25 -0.00 -0.30 -0.04 2.40 1.80 2bjhB1 GLN 108 HG3 -0.30 -0.01 -0.12 -0.04 2.39 1.92 2bjhB1 GLN 108 HE21 -0.14 0.02 -0.00 -0.04 6.97 6.81 2bjhB1 GLN 108 HE22 -0.33 -0.00 0.02 -0.04 7.69 7.33 2bjhB1 ASP 109 H -0.23 0.18 -0.13 -0.55 8.40 7.68 2bjhB1 ASP 109 HA -0.07 0.05 0.35 -0.75 4.63 4.22 2bjhB1 ASP 109 HB2 -0.09 0.01 0.01 -0.04 2.71 2.60 2bjhB1 ASP 109 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.62 2bjhB1 GLN 110 H -0.09 0.11 -0.37 -0.55 8.47 7.58 2bjhB1 GLN 110 HA -0.02 0.04 0.47 -0.75 4.36 4.09 2bjhB1 GLN 110 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.16 2bjhB1 GLN 110 HB3 -0.04 0.07 0.15 -0.04 2.02 2.16 2bjhB1 GLN 110 HG2 -0.01 0.00 -0.27 -0.04 2.40 2.08 2bjhB1 GLN 110 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2bjhB1 GLN 110 HE21 0.00 0.13 0.18 -0.04 6.97 7.24 2bjhB1 GLN 110 HE22 -0.01 -0.04 0.09 -0.04 7.69 7.69 2bjhB1 VAL 111 H -0.01 0.84 -0.03 -0.55 8.24 8.49 2bjhB1 VAL 111 HA 0.06 0.02 0.37 -0.75 4.13 3.82 2bjhB1 VAL 111 HB 0.17 0.06 0.08 -0.04 2.12 2.40 2bjhB1 VAL 111 HG13 0.27 -0.01 -0.21 -0.04 0.97 0.98 2bjhB1 VAL 111 HG23 0.23 0.02 -0.12 -0.04 0.95 1.04 2bjhB1 GLU 112 H 0.07 0.67 0.05 -0.55 8.60 8.85 2bjhB1 GLU 112 HA 0.17 0.02 0.32 -0.75 4.29 4.04 2bjhB1 GLU 112 HB2 0.06 0.03 0.05 -0.04 2.09 2.20 2bjhB1 GLU 112 HB3 0.13 -0.01 -0.00 -0.04 1.99 2.07 2bjhB1 GLU 112 HG2 0.24 -0.01 -0.02 -0.04 2.34 2.51 2bjhB1 GLU 112 HG3 0.10 0.16 0.02 -0.04 2.34 2.58 2bjhB1 SER 113 H 0.04 0.45 -0.35 -0.55 8.46 8.06 2bjhB1 SER 113 HA 0.05 0.00 0.41 -0.75 4.49 4.20 2bjhB1 SER 113 HB2 0.02 0.11 0.15 -0.04 3.95 4.19 2bjhB1 SER 113 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 2bjhB1 LEU 114 H 0.04 0.56 -0.11 -0.55 8.37 8.31 2bjhB1 LEU 114 HA 0.03 0.01 0.45 -0.75 4.35 4.09 2bjhB1 LEU 114 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 2bjhB1 LEU 114 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.54 2bjhB1 LEU 114 HG 0.01 0.31 0.12 -0.04 1.64 2.04 2bjhB1 LEU 114 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.65 2bjhB1 LEU 114 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 2bjhB1 VAL 115 H 0.06 0.57 -0.22 -0.55 8.24 8.10 2bjhB1 VAL 115 HA 0.02 0.06 0.47 -0.75 4.13 3.92 2bjhB1 VAL 115 HB 0.08 0.08 0.10 -0.04 2.12 2.35 2bjhB1 VAL 115 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.61 2bjhB1 VAL 115 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 2bjhB1 LYS 116 H 0.10 0.64 -0.08 -0.55 8.42 8.53 2bjhB1 LYS 116 HA 0.19 0.01 0.42 -0.75 4.32 4.19 2bjhB1 LYS 116 HB2 0.16 0.11 0.14 -0.04 1.87 2.23 2bjhB1 LYS 116 HB3 0.09 0.11 0.21 -0.04 1.79 2.15 2bjhB1 LYS 116 HG2 0.09 -0.06 -0.11 -0.04 1.46 1.33 2bjhB1 LYS 116 HG3 0.12 -0.00 -0.00 -0.04 1.46 1.53 2bjhB1 LYS 116 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 2bjhB1 LYS 116 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 2bjhB1 LYS 116 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2bjhB1 LYS 116 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 2bjhB1 GLN 117 H 0.06 0.76 -0.07 -0.55 8.47 8.67 2bjhB1 GLN 117 HA 0.04 -0.02 0.29 -0.75 4.36 3.91 2bjhB1 GLN 117 HB2 0.04 0.11 0.13 -0.04 2.15 2.39 2bjhB1 GLN 117 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 2bjhB1 GLN 117 HG2 0.03 -0.04 0.08 -0.04 2.40 2.43 2bjhB1 GLN 117 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 2bjhB1 GLN 117 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2bjhB1 GLN 117 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 2bjhB1 GLN 118 H 0.06 0.22 -0.95 -0.55 8.47 7.25 2bjhB1 GLN 118 HA 0.11 0.12 0.85 -0.75 4.36 4.69 2bjhB1 GLN 118 HB2 0.04 0.14 0.10 -0.04 2.15 2.40 2bjhB1 GLN 118 HB3 0.07 -0.06 -0.02 -0.04 2.02 1.96 2bjhB1 GLN 118 HG2 0.05 0.02 -0.16 -0.04 2.40 2.27 2bjhB1 GLN 118 HG3 0.04 -0.01 -0.05 -0.04 2.39 2.33 2bjhB1 GLN 118 HE21 0.09 -0.04 -0.03 -0.04 6.97 6.94 2bjhB1 GLN 118 HE22 0.06 0.02 -0.12 -0.04 7.69 7.61 2bjhB1 ALA 119 H 0.06 0.66 0.20 -0.55 8.40 8.77 2bjhB1 ALA 119 HA 0.08 0.10 0.29 -0.75 4.34 4.05 2bjhB1 ALA 119 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 2bjhB1 SER 120 H 0.07 0.76 -0.16 -0.55 8.46 8.59 2bjhB1 SER 120 HA 0.04 0.04 0.36 -0.75 4.49 4.18 2bjhB1 SER 120 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 2bjhB1 SER 120 HB3 0.05 -0.04 0.01 -0.04 3.93 3.90 2bjhB1 GLN 121 H -0.01 0.37 -0.76 -0.55 8.47 7.52 2bjhB1 GLN 121 HA -0.23 0.10 0.79 -0.75 4.36 4.26 2bjhB1 GLN 121 HB2 -0.09 0.15 0.13 -0.04 2.15 2.31 2bjhB1 GLN 121 HB3 -0.65 -0.10 0.03 -0.04 2.02 1.27 2bjhB1 GLN 121 HG2 -0.10 -0.05 -0.09 -0.04 2.40 2.13 2bjhB1 GLN 121 HG3 -0.01 0.19 -0.03 -0.04 2.39 2.50 2bjhB1 GLN 121 HE21 0.05 -0.12 0.03 -0.04 6.97 6.89 2bjhB1 GLN 121 HE22 0.05 0.44 0.15 -0.04 7.69 8.28 2bjhB1 TYR 122 H 0.02 0.44 -0.04 -0.55 8.29 8.16 2bjhB1 TYR 122 HA -0.22 0.12 0.85 -0.75 4.56 4.56 2bjhB1 TYR 122 HB2 -0.55 0.05 0.13 -0.04 3.06 2.65 2bjhB1 TYR 122 HB3 -1.46 -0.10 0.09 -0.04 2.98 1.47 2bjhB1 TYR 122 HD2 -0.45 0.13 -0.00 -0.04 7.15 6.78 2bjhB1 TYR 122 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.68 2bjhB1 PRO 123 HA 0.10 0.14 0.42 -0.51 4.44 4.60 2bjhB1 PRO 123 HB2 0.05 -0.05 -0.01 -0.04 2.28 2.23 2bjhB1 PRO 123 HB3 0.05 -0.00 0.06 -0.04 2.02 2.09 2bjhB1 PRO 123 HG2 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2bjhB1 PRO 123 HG3 0.00 0.13 -0.06 -0.04 2.03 2.06 2bjhB1 PRO 123 HD2 -0.02 -0.02 0.07 -0.04 3.68 3.67 2bjhB1 PRO 123 HD3 -0.11 0.30 -0.78 -0.04 3.65 3.02 2bjhB1 ASP 124 H 0.12 0.03 -0.28 -0.55 8.40 7.72 2bjhB1 ASP 124 HA 0.12 0.10 0.53 -0.75 4.63 4.62 2bjhB1 ASP 124 HB2 0.19 0.02 -0.07 -0.04 2.71 2.81 2bjhB1 ASP 124 HB3 0.11 -0.02 0.06 -0.04 2.70 2.81 2bjhB1 TYR 125 H 0.37 0.15 -0.27 -0.55 8.29 8.00 2bjhB1 TYR 125 HA 0.04 0.08 0.33 -0.75 4.56 4.25 2bjhB1 TYR 125 HB2 0.09 0.25 0.05 -0.04 3.06 3.41 2bjhB1 TYR 125 HB3 0.00 -0.05 -0.17 -0.04 2.98 2.73 2bjhB1 TYR 125 HD2 -0.04 -0.05 -0.20 -0.04 7.15 6.82 2bjhB1 TYR 125 HE2 -0.13 -0.05 -0.10 -0.04 6.85 6.53 2bjhB1 ALA 126 H 0.02 0.46 0.40 -0.55 8.40 8.74 2bjhB1 ALA 126 HA 0.07 0.16 0.70 -0.75 4.34 4.52 2bjhB1 ALA 126 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 2bjhB1 LEU 127 H 0.06 0.76 0.36 -0.55 8.37 9.01 2bjhB1 LEU 127 HA 0.02 0.27 1.13 -0.75 4.35 5.02 2bjhB1 LEU 127 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 2bjhB1 LEU 127 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.53 2bjhB1 LEU 127 HG -0.08 0.05 -0.08 -0.04 1.64 1.49 2bjhB1 LEU 127 HD13 -0.77 -0.02 -0.07 -0.04 0.93 0.03 2bjhB1 LEU 127 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 2bjhB1 THR 128 H 0.06 0.72 0.33 -0.55 8.28 8.84 2bjhB1 THR 128 HA 0.16 0.27 1.08 -0.75 4.39 5.14 2bjhB1 THR 128 HB 0.07 -0.10 -0.01 -0.04 4.32 4.24 2bjhB1 THR 128 HG23 0.26 -0.01 -0.16 -0.04 1.22 1.27 2bjhB1 VAL 129 H 0.16 0.57 0.41 -0.55 8.24 8.83 2bjhB1 VAL 129 HA 0.13 0.20 1.07 -0.75 4.13 4.78 2bjhB1 VAL 129 HB 0.07 -0.04 0.14 -0.04 2.12 2.26 2bjhB1 VAL 129 HG13 0.22 -0.00 0.05 -0.04 0.97 1.20 2bjhB1 VAL 129 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 2bjhB1 THR 130 H 0.18 0.81 0.48 -0.55 8.28 9.20 2bjhB1 THR 130 HA 0.16 0.23 0.77 -0.75 4.39 4.79 2bjhB1 THR 130 HB 0.22 -0.03 -0.20 -0.04 4.32 4.27 2bjhB1 THR 130 HG23 0.11 -0.02 -0.21 -0.04 1.22 1.06 2bjhB1 GLY 131 H 0.27 0.45 0.36 -0.55 8.43 8.96 2bjhB1 GLY 131 HA2 0.20 0.14 0.46 -0.51 4.01 4.30 2bjhB1 GLY 131 HA3 0.21 0.12 0.17 -0.51 4.01 4.00 2bjhB1 HIS 132 H 0.23 0.33 0.09 -0.55 8.41 8.51 2bjhB1 HIS 132 HA 0.13 0.27 1.02 -0.75 4.63 5.30 2bjhB1 HIS 132 HB2 0.02 0.05 -0.06 -0.04 3.26 3.23 2bjhB1 HIS 132 HB3 0.21 0.03 0.06 -0.04 3.20 3.46 2bjhB1 HIS 132 HD2 -0.43 -0.06 -0.09 -0.04 6.97 6.35 2bjhB1 HIS 132 HE1 -0.25 -0.09 -0.05 -0.04 7.75 7.32 2bjhB1 ALA 133 H -0.18 0.57 0.08 -0.55 8.40 8.33 2bjhB1 ALA 133 HA -0.05 0.33 0.28 -0.75 4.34 4.14 2bjhB1 ALA 133 HB3 0.12 0.04 0.15 -0.04 1.41 1.68 2bjhB1 LEU 134 H 0.08 0.09 0.31 -0.55 8.37 8.31 2bjhB1 LEU 134 HA -0.47 0.08 0.39 -0.75 4.35 3.60 2bjhB1 LEU 134 HB2 0.13 -0.02 0.20 -0.04 1.64 1.90 2bjhB1 LEU 134 HB3 0.08 -0.17 0.29 -0.04 1.64 1.80 2bjhB1 LEU 134 HG 0.10 0.01 -0.15 -0.04 1.64 1.56 2bjhB1 LEU 134 HD13 -0.03 0.07 -0.26 -0.04 0.93 0.66 2bjhB1 LEU 134 HD23 0.27 0.01 -0.04 -0.04 0.89 1.09 2bjhB1 GLY 135 H 0.04 0.17 -0.20 -0.55 8.43 7.90 2bjhB1 GLY 135 HA2 0.05 0.09 0.11 -0.51 4.01 3.75 2bjhB1 GLY 135 HA3 0.11 0.12 -0.22 -0.51 4.01 3.51 2bjhB1 ALA 136 H -0.03 0.07 -1.30 -0.55 8.40 6.60 2bjhB1 ALA 136 HA 0.02 0.09 0.20 -0.75 4.34 3.89 2bjhB1 ALA 136 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.33 2bjhB1 SER 137 H -0.32 0.58 -0.05 -0.55 8.46 8.12 2bjhB1 SER 137 HA -0.17 0.01 0.39 -0.75 4.49 3.97 2bjhB1 SER 137 HB2 -1.11 0.07 0.06 -0.04 3.95 2.93 2bjhB1 SER 137 HB3 -0.32 -0.04 0.02 -0.04 3.93 3.56 2bjhB1 MET 138 H -0.37 0.52 -0.33 -0.55 8.47 7.74 2bjhB1 MET 138 HA -0.34 0.01 0.36 -0.75 4.52 3.79 2bjhB1 MET 138 HB2 -0.69 0.16 -0.00 -0.04 2.15 1.58 2bjhB1 MET 138 HB3 -1.73 -0.02 -0.11 -0.04 2.03 0.12 2bjhB1 MET 138 HG2 -0.30 0.13 -0.13 -0.04 2.63 2.29 2bjhB1 MET 138 HG3 -0.23 0.00 -0.14 -0.04 2.56 2.16 2bjhB1 MET 138 HE3 -0.06 0.03 -0.30 -0.04 2.10 1.73 2bjhB1 ALA 139 H -0.20 0.40 -0.44 -0.55 8.40 7.61 2bjhB1 ALA 139 HA 0.13 0.04 0.38 -0.75 4.34 4.13 2bjhB1 ALA 139 HB3 0.10 0.07 -0.11 -0.04 1.41 1.42 2bjhB1 ALA 140 H -0.15 0.49 -0.12 -0.55 8.40 8.07 2bjhB1 ALA 140 HA -0.30 0.02 0.27 -0.75 4.34 3.58 2bjhB1 ALA 140 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2bjhB1 LEU 141 H -0.23 0.57 -0.22 -0.55 8.37 7.94 2bjhB1 LEU 141 HA -0.28 0.02 0.32 -0.75 4.35 3.65 2bjhB1 LEU 141 HB2 -0.56 0.07 0.02 -0.04 1.64 1.13 2bjhB1 LEU 141 HB3 -0.90 -0.07 -0.03 -0.04 1.64 0.61 2bjhB1 LEU 141 HG -0.24 0.22 -0.01 -0.04 1.64 1.56 2bjhB1 LEU 141 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2bjhB1 LEU 141 HD23 -0.55 -0.04 -0.06 -0.04 0.89 0.19 2bjhB1 THR 142 H -0.25 0.44 -0.37 -0.55 8.28 7.55 2bjhB1 THR 142 HA -0.31 -0.03 0.33 -0.75 4.39 3.62 2bjhB1 THR 142 HB 0.18 0.07 0.14 -0.04 4.32 4.67 2bjhB1 THR 142 HG23 0.37 -0.02 -0.16 -0.04 1.22 1.37 2bjhB1 ALA 143 H -0.00 0.98 0.03 -0.55 8.40 8.86 2bjhB1 ALA 143 HA 0.18 0.01 0.31 -0.75 4.34 4.09 2bjhB1 ALA 143 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 2bjhB1 ALA 144 H 0.05 0.58 -0.30 -0.55 8.40 8.18 2bjhB1 ALA 144 HA 0.48 0.00 0.24 -0.75 4.34 4.31 2bjhB1 ALA 144 HB3 0.28 0.00 0.02 -0.04 1.41 1.68 2bjhB1 GLN 145 H 0.08 0.44 -0.31 -0.55 8.47 8.13 2bjhB1 GLN 145 HA 0.13 -0.01 0.42 -0.75 4.36 4.14 2bjhB1 GLN 145 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2bjhB1 GLN 145 HB3 0.15 0.08 0.18 -0.04 2.02 2.38 2bjhB1 GLN 145 HG2 0.66 -0.09 -0.08 -0.04 2.40 2.85 2bjhB1 GLN 145 HG3 0.27 0.01 -0.26 -0.04 2.39 2.36 2bjhB1 GLN 145 HE21 0.06 0.29 0.05 -0.04 6.97 7.32 2bjhB1 GLN 145 HE22 0.13 -0.04 -0.03 -0.04 7.69 7.71 2bjhB1 LEU 146 H 0.21 0.82 0.06 -0.55 8.37 8.91 2bjhB1 LEU 146 HA 0.30 -0.06 0.37 -0.75 4.35 4.21 2bjhB1 LEU 146 HB2 0.21 0.12 0.07 -0.04 1.64 2.00 2bjhB1 LEU 146 HB3 0.24 -0.06 -0.01 -0.04 1.64 1.77 2bjhB1 LEU 146 HG 0.24 0.09 -0.06 -0.04 1.64 1.86 2bjhB1 LEU 146 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2bjhB1 LEU 146 HD23 0.29 -0.03 -0.05 -0.04 0.89 1.06 2bjhB1 SER 147 H 0.22 0.66 -0.36 -0.55 8.46 8.43 2bjhB1 SER 147 HA 0.02 0.09 0.35 -0.75 4.49 4.19 2bjhB1 SER 147 HB2 0.19 0.18 0.06 -0.04 3.95 4.34 2bjhB1 SER 147 HB3 -0.15 -0.04 -0.00 -0.04 3.93 3.69 2bjhB1 ALA 148 H 0.17 0.40 -0.31 -0.55 8.40 8.11 2bjhB1 ALA 148 HA 0.08 0.00 0.39 -0.75 4.34 4.06 2bjhB1 ALA 148 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 2bjhB1 THR 149 H 0.09 0.48 -0.38 -0.55 8.28 7.92 2bjhB1 THR 149 HA -0.09 0.14 1.01 -0.75 4.39 4.69 2bjhB1 THR 149 HB -0.10 0.02 0.16 -0.04 4.32 4.36 2bjhB1 THR 149 HG23 -0.73 -0.03 -0.14 -0.04 1.22 0.28 2bjhB1 TYR 150 H 0.24 0.42 0.19 -0.55 8.29 8.59 2bjhB1 TYR 150 HA 0.03 0.10 0.73 -0.75 4.56 4.66 2bjhB1 TYR 150 HB2 0.05 0.02 -0.07 -0.04 3.06 3.02 2bjhB1 TYR 150 HB3 0.05 -0.04 0.05 -0.04 2.98 2.99 2bjhB1 TYR 150 HD2 0.07 0.11 0.05 -0.04 7.15 7.33 2bjhB1 TYR 150 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.81 2bjhB1 ASP 151 H 0.12 0.07 0.18 -0.55 8.40 8.22 2bjhB1 ASP 151 HA -0.00 0.33 0.92 -0.75 4.63 5.13 2bjhB1 ASP 151 HB2 0.04 -0.04 0.14 -0.04 2.71 2.81 2bjhB1 ASP 151 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2bjhB1 ASN 152 H 0.10 0.07 0.04 -0.55 8.53 8.19 2bjhB1 ASN 152 HA 0.03 0.22 0.78 -0.75 4.76 5.04 2bjhB1 ASN 152 HB2 0.06 -0.05 0.22 -0.04 2.88 3.08 2bjhB1 ASN 152 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 2bjhB1 ASN 152 HD21 0.11 0.43 -0.04 -0.04 7.03 7.50 2bjhB1 ASN 152 HD22 0.08 -0.03 -0.10 -0.04 7.74 7.65 2bjhB1 VAL 153 H -0.01 0.44 -0.30 -0.55 8.24 7.82 2bjhB1 VAL 153 HA 0.10 0.36 1.06 -0.75 4.13 4.90 2bjhB1 VAL 153 HB -0.03 0.06 0.00 -0.04 2.12 2.11 2bjhB1 VAL 153 HG13 0.29 -0.01 -0.16 -0.04 0.97 1.05 2bjhB1 VAL 153 HG23 0.12 -0.03 -0.37 -0.04 0.95 0.63 2bjhB1 ARG 154 H 0.17 0.57 0.44 -0.55 8.46 9.09 2bjhB1 ARG 154 HA 0.29 0.29 1.05 -0.75 4.34 5.22 2bjhB1 ARG 154 HB2 0.21 -0.13 0.03 -0.04 1.90 1.97 2bjhB1 ARG 154 HB3 0.14 0.01 0.14 -0.04 1.80 2.05 2bjhB1 ARG 154 HG2 0.14 0.03 -0.19 -0.04 1.67 1.61 2bjhB1 ARG 154 HG3 0.17 -0.06 -0.07 -0.04 1.67 1.66 2bjhB1 ARG 154 HD2 0.15 -0.00 -0.01 -0.04 3.22 3.31 2bjhB1 ARG 154 HD3 0.13 0.24 -0.36 -0.04 3.22 3.20 2bjhB1 LEU 155 H -0.03 0.99 0.53 -0.55 8.37 9.32 2bjhB1 LEU 155 HA 0.00 0.27 1.09 -0.75 4.35 4.96 2bjhB1 LEU 155 HB2 -0.49 0.04 -0.13 -0.04 1.64 1.02 2bjhB1 LEU 155 HB3 -0.79 -0.06 0.14 -0.04 1.64 0.89 2bjhB1 LEU 155 HG -0.36 -0.07 -0.37 -0.04 1.64 0.81 2bjhB1 LEU 155 HD13 -0.12 0.07 -0.23 -0.04 0.93 0.61 2bjhB1 LEU 155 HD23 -1.23 -0.02 -0.14 -0.04 0.89 -0.55 2bjhB1 TYR 156 H 0.19 0.65 0.37 -0.55 8.29 8.95 2bjhB1 TYR 156 HA 0.05 0.21 1.13 -0.75 4.56 5.20 2bjhB1 TYR 156 HB2 0.03 -0.03 0.19 -0.04 3.06 3.21 2bjhB1 TYR 156 HB3 -0.21 -0.00 0.07 -0.04 2.98 2.80 2bjhB1 TYR 156 HD2 -0.13 0.02 -0.07 -0.04 7.15 6.94 2bjhB1 TYR 156 HE2 -0.52 -0.00 -0.13 -0.04 6.85 6.16 2bjhB1 THR 157 H -0.13 0.65 0.43 -0.55 8.28 8.68 2bjhB1 THR 157 HA -0.14 0.29 1.27 -0.75 4.39 5.06 2bjhB1 THR 157 HB -0.04 -0.13 0.06 -0.04 4.32 4.17 2bjhB1 THR 157 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 2bjhB1 PHE 158 H 0.03 0.34 0.32 -0.55 8.34 8.47 2bjhB1 PHE 158 HA -0.14 0.39 0.98 -0.75 4.62 5.09 2bjhB1 PHE 158 HB2 -0.19 -0.06 0.16 -0.04 3.15 3.01 2bjhB1 PHE 158 HB3 -0.84 -0.01 0.03 -0.04 3.06 2.20 2bjhB1 PHE 158 HD2 0.04 0.07 -0.07 -0.04 7.28 7.28 2bjhB1 PHE 158 HE2 0.11 0.05 -0.13 -0.04 7.38 7.37 2bjhB1 PHE 158 HZ -0.05 -0.06 -0.20 -0.04 7.32 6.96 2bjhB1 GLY 159 H 0.04 0.57 0.29 -0.55 8.43 8.78 2bjhB1 GLY 159 HA2 0.24 0.00 0.35 -0.51 4.01 4.09 2bjhB1 GLY 159 HA3 0.03 0.04 0.49 -0.51 4.01 4.06 2bjhB1 GLU 160 H -0.01 0.09 -0.30 -0.55 8.60 7.83 2bjhB1 GLU 160 HA -0.02 0.02 0.36 -0.75 4.29 3.89 2bjhB1 GLU 160 HB2 -0.01 -0.13 -0.04 -0.04 2.09 1.87 2bjhB1 GLU 160 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2bjhB1 GLU 160 HG2 0.07 0.43 -0.20 -0.04 2.34 2.59 2bjhB1 GLU 160 HG3 -0.02 -0.14 -0.31 -0.04 2.34 1.82 2bjhB1 PRO 161 HA 0.08 0.21 0.37 -0.51 4.44 4.60 2bjhB1 PRO 161 HB2 0.10 -0.04 -0.14 -0.04 2.28 2.16 2bjhB1 PRO 161 HB3 0.03 0.20 0.08 -0.04 2.02 2.30 2bjhB1 PRO 161 HG2 0.05 -0.06 -0.06 -0.04 2.03 1.92 2bjhB1 PRO 161 HG3 0.03 0.01 0.02 -0.04 2.03 2.04 2bjhB1 PRO 161 HD2 -0.12 0.03 0.09 -0.04 3.68 3.64 2bjhB1 PRO 161 HD3 -0.03 0.08 0.24 -0.04 3.65 3.90 2bjhB1 ARG 162 H -0.10 0.73 0.13 -0.55 8.46 8.67 2bjhB1 ARG 162 HA -0.24 0.01 0.46 -0.75 4.34 3.82 2bjhB1 ARG 162 HB2 -0.22 0.05 -0.06 -0.04 1.90 1.63 2bjhB1 ARG 162 HB3 -0.07 -0.08 -0.11 -0.04 1.80 1.50 2bjhB1 ARG 162 HG2 -1.51 -0.05 -0.21 -0.04 1.67 -0.15 2bjhB1 ARG 162 HG3 -0.40 0.13 -0.30 -0.04 1.67 1.05 2bjhB1 ARG 162 HD2 -0.15 0.19 -0.33 -0.04 3.22 2.89 2bjhB1 ARG 162 HD3 -0.17 -0.13 -0.53 -0.04 3.22 2.34 2bjhB1 SER 163 H 0.19 0.17 0.17 -0.55 8.46 8.45 2bjhB1 SER 163 HA 0.18 0.09 0.47 -0.75 4.49 4.47 2bjhB1 SER 163 HB2 0.24 0.01 0.05 -0.04 3.95 4.21 2bjhB1 SER 163 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 2bjhB1 GLY 164 H 0.20 0.30 -0.08 -0.55 8.43 8.30 2bjhB1 GLY 164 HA2 -0.19 -0.02 0.44 -0.51 4.01 3.72 2bjhB1 GLY 164 HA3 -0.20 0.07 0.52 -0.51 4.01 3.88 2bjhB1 ASN 165 H -0.17 0.51 0.29 -0.55 8.53 8.62 2bjhB1 ASN 165 HA -0.15 0.49 0.70 -0.75 4.76 5.04 2bjhB1 ASN 165 HB2 -0.08 -0.05 0.28 -0.04 2.88 2.98 2bjhB1 ASN 165 HB3 -0.20 0.08 0.14 -0.04 2.79 2.77 2bjhB1 ASN 165 HD21 -0.03 0.37 0.17 -0.04 7.03 7.50 2bjhB1 ASN 165 HD22 -0.08 0.07 0.06 -0.04 7.74 7.75 2bjhB1 GLN 166 H -0.02 0.27 0.16 -0.55 8.47 8.33 2bjhB1 GLN 166 HA 0.03 0.12 0.42 -0.75 4.36 4.18 2bjhB1 GLN 166 HB2 -0.00 0.09 0.05 -0.04 2.15 2.24 2bjhB1 GLN 166 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2bjhB1 GLN 166 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 2bjhB1 GLN 166 HG3 0.01 -0.02 -0.27 -0.04 2.39 2.07 2bjhB1 GLN 166 HE21 0.00 0.06 -0.10 -0.04 6.97 6.89 2bjhB1 GLN 166 HE22 0.01 -0.05 -0.10 -0.04 7.69 7.51 2bjhB1 ALA 167 H 0.02 0.15 -0.06 -0.55 8.40 7.97 2bjhB1 ALA 167 HA 0.05 0.08 0.31 -0.75 4.34 4.02 2bjhB1 ALA 167 HB3 0.04 0.07 -0.07 -0.04 1.41 1.42 2bjhB1 PHE 168 H 0.16 0.08 -0.48 -0.55 8.34 7.55 2bjhB1 PHE 168 HA 0.02 0.08 0.36 -0.75 4.62 4.33 2bjhB1 PHE 168 HB2 -0.10 -0.11 0.05 -0.04 3.15 2.96 2bjhB1 PHE 168 HB3 -0.07 0.22 -0.02 -0.04 3.06 3.15 2bjhB1 PHE 168 HD2 -0.10 0.01 -0.15 -0.04 7.28 7.00 2bjhB1 PHE 168 HE2 -0.28 0.00 -0.15 -0.04 7.38 6.92 2bjhB1 PHE 168 HZ -0.34 0.05 -0.34 -0.04 7.32 6.66 2bjhB1 ALA 169 H 0.09 0.36 -0.27 -0.55 8.40 8.04 2bjhB1 ALA 169 HA -0.11 -0.04 0.33 -0.75 4.34 3.76 2bjhB1 ALA 169 HB3 0.03 0.06 -0.12 -0.04 1.41 1.33 2bjhB1 SER 170 H 0.03 0.52 -0.31 -0.55 8.46 8.16 2bjhB1 SER 170 HA 0.00 0.01 0.41 -0.75 4.49 4.16 2bjhB1 SER 170 HB2 0.06 0.17 0.09 -0.04 3.95 4.22 2bjhB1 SER 170 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.86 2bjhB1 TYR 171 H 0.13 0.44 -0.13 -0.55 8.29 8.18 2bjhB1 TYR 171 HA 0.00 0.05 0.41 -0.75 4.56 4.26 2bjhB1 TYR 171 HB2 0.04 0.01 0.11 -0.04 3.06 3.18 2bjhB1 TYR 171 HB3 -0.09 0.13 0.15 -0.04 2.98 3.13 2bjhB1 TYR 171 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 2bjhB1 TYR 171 HE2 0.09 0.06 -0.06 -0.04 6.85 6.90 2bjhB1 MET 172 H -0.06 0.48 -0.25 -0.55 8.47 8.10 2bjhB1 MET 172 HA 0.13 0.09 0.36 -0.75 4.52 4.34 2bjhB1 MET 172 HB2 -0.11 0.09 0.15 -0.04 2.15 2.24 2bjhB1 MET 172 HB3 0.00 -0.08 -0.05 -0.04 2.03 1.86 2bjhB1 MET 172 HG2 -0.85 0.23 -0.01 -0.04 2.63 1.95 2bjhB1 MET 172 HG3 -0.69 -0.09 -0.11 -0.04 2.56 1.62 2bjhB1 MET 172 HE3 -0.76 -0.01 -0.07 -0.04 2.10 1.22 2bjhB1 ASN 173 H -0.00 0.70 -0.04 -0.55 8.53 8.65 2bjhB1 ASN 173 HA 0.04 -0.07 0.41 -0.75 4.76 4.39 2bjhB1 ASN 173 HB2 -0.02 0.13 0.11 -0.04 2.88 3.06 2bjhB1 ASN 173 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.64 2bjhB1 ASN 173 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 2bjhB1 ASN 173 HD22 -0.02 -0.04 -0.10 -0.04 7.74 7.54 2bjhB1 ASP 174 H -0.05 0.54 -0.31 -0.55 8.40 8.04 2bjhB1 ASP 174 HA -0.06 -0.01 0.56 -0.75 4.63 4.37 2bjhB1 ASP 174 HB2 -0.05 -0.02 0.10 -0.04 2.71 2.70 2bjhB1 ASP 174 HB3 -0.14 0.12 0.15 -0.04 2.70 2.79 2bjhB1 ALA 175 H -0.19 0.57 -0.03 -0.55 8.40 8.20 2bjhB1 ALA 175 HA -0.31 0.08 0.54 -0.75 4.34 3.90 2bjhB1 ALA 175 HB3 -0.48 -0.01 0.08 -0.04 1.41 0.96 2bjhB1 PHE 176 H 0.12 0.35 -0.23 -0.55 8.34 8.03 2bjhB1 PHE 176 HA -0.05 0.37 0.97 -0.75 4.62 5.15 2bjhB1 PHE 176 HB2 0.02 -0.00 0.02 -0.04 3.15 3.16 2bjhB1 PHE 176 HB3 -0.02 -0.24 0.01 -0.04 3.06 2.77 2bjhB1 PHE 176 HD2 -0.08 0.12 -0.02 -0.04 7.28 7.26 2bjhB1 PHE 176 HE2 -0.05 -0.04 -0.35 -0.04 7.38 6.90 2bjhB1 PHE 176 HZ -0.03 -0.02 -0.44 -0.04 7.32 6.79 2bjhB1 GLN 177 H -0.03 0.26 -0.32 -0.55 8.47 7.83 2bjhB1 GLN 177 HA -0.03 0.02 0.36 -0.75 4.36 3.97 2bjhB1 GLN 177 HB2 -0.01 0.28 -0.07 -0.04 2.15 2.31 2bjhB1 GLN 177 HB3 -0.02 -0.15 0.07 -0.04 2.02 1.88 2bjhB1 GLN 177 HG2 -0.05 0.03 -0.08 -0.04 2.40 2.26 2bjhB1 GLN 177 HG3 -0.04 0.01 -0.51 -0.04 2.39 1.81 2bjhB1 GLN 177 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.89 2bjhB1 GLN 177 HE22 -0.02 -0.09 0.00 -0.04 7.69 7.54 2bjhB1 VAL 178 H 0.01 0.57 0.12 -0.55 8.24 8.38 2bjhB1 VAL 178 HA -0.07 0.07 0.35 -0.75 4.13 3.73 2bjhB1 VAL 178 HB -0.03 -0.02 0.08 -0.04 2.12 2.10 2bjhB1 VAL 178 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 2bjhB1 VAL 178 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.84 2bjhB1 SER 179 H -0.03 0.09 -0.52 -0.55 8.46 7.46 2bjhB1 SER 179 HA -0.03 -0.01 0.26 -0.75 4.49 3.96 2bjhB1 SER 179 HB2 -0.02 0.02 -0.07 -0.04 3.95 3.85 2bjhB1 SER 179 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2bjhB1 SER 180 H -0.03 0.42 -0.40 -0.55 8.46 7.90 2bjhB1 SER 180 HA -0.02 0.21 0.76 -0.75 4.49 4.69 2bjhB1 SER 180 HB2 -0.01 0.10 -0.07 -0.04 3.95 3.93 2bjhB1 SER 180 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.90 2bjhB1 PRO 181 HA -0.03 0.12 0.51 -0.51 4.44 4.53 2bjhB1 PRO 181 HB2 0.03 0.01 -0.01 -0.04 2.28 2.26 2bjhB1 PRO 181 HB3 -0.03 0.03 0.08 -0.04 2.02 2.05 2bjhB1 PRO 181 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 2bjhB1 PRO 181 HG3 -0.06 0.08 -0.01 -0.04 2.03 2.00 2bjhB1 PRO 181 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2bjhB1 PRO 181 HD3 -0.03 0.23 0.20 -0.04 3.65 4.01 2bjhB1 GLU 182 H 0.02 0.03 -0.33 -0.55 8.60 7.78 2bjhB1 GLU 182 HA 0.08 0.15 0.68 -0.75 4.29 4.45 2bjhB1 GLU 182 HB2 0.04 -0.02 0.04 -0.04 2.09 2.10 2bjhB1 GLU 182 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2bjhB1 GLU 182 HG2 0.04 0.07 -0.19 -0.04 2.34 2.22 2bjhB1 GLU 182 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 2bjhB1 THR 183 H 0.01 0.07 -0.14 -0.55 8.28 7.67 2bjhB1 THR 183 HA 0.03 0.19 0.81 -0.75 4.39 4.67 2bjhB1 THR 183 HB 0.00 0.04 0.13 -0.04 4.32 4.45 2bjhB1 THR 183 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2bjhB1 THR 184 H -0.03 -0.06 -0.35 -0.55 8.28 7.30 2bjhB1 THR 184 HA -0.07 0.24 0.31 -0.75 4.39 4.12 2bjhB1 THR 184 HB -0.36 -0.01 -0.06 -0.04 4.32 3.85 2bjhB1 THR 184 HG23 -0.32 -0.23 0.02 -0.04 1.22 0.65 2bjhB1 GLN 185 H -0.03 0.39 0.31 -0.55 8.47 8.59 2bjhB1 GLN 185 HA 0.09 0.12 0.80 -0.75 4.36 4.61 2bjhB1 GLN 185 HB2 0.30 0.01 0.21 -0.04 2.15 2.63 2bjhB1 GLN 185 HB3 0.15 -0.05 0.20 -0.04 2.02 2.28 2bjhB1 GLN 185 HG2 0.04 0.12 -0.36 -0.04 2.40 2.17 2bjhB1 GLN 185 HG3 0.04 0.26 -0.07 -0.04 2.39 2.57 2bjhB1 GLN 185 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 2bjhB1 GLN 185 HE22 0.05 -0.07 -0.04 -0.04 7.69 7.59 2bjhB1 TYR 186 H -0.30 0.11 0.04 -0.55 8.29 7.59 2bjhB1 TYR 186 HA -0.28 0.34 1.00 -0.75 4.56 4.87 2bjhB1 TYR 186 HB2 -0.44 0.11 -0.05 -0.04 3.06 2.63 2bjhB1 TYR 186 HB3 -0.20 -0.09 0.16 -0.04 2.98 2.81 2bjhB1 TYR 186 HD2 -0.24 0.12 -0.22 -0.04 7.15 6.76 2bjhB1 TYR 186 HE2 -0.18 -0.06 -0.26 -0.04 6.85 6.31 2bjhB1 PHE 187 H 0.18 0.71 0.31 -0.55 8.34 8.99 2bjhB1 PHE 187 HA 0.16 0.20 0.86 -0.75 4.62 5.09 2bjhB1 PHE 187 HB2 -0.16 -0.06 0.26 -0.04 3.15 3.15 2bjhB1 PHE 187 HB3 -0.29 -0.02 0.04 -0.04 3.06 2.75 2bjhB1 PHE 187 HD2 -0.92 0.08 -0.08 -0.04 7.28 6.32 2bjhB1 PHE 187 HE2 -0.20 0.03 -0.12 -0.04 7.38 7.05 2bjhB1 PHE 187 HZ -0.02 0.15 -0.08 -0.04 7.32 7.32 2bjhB1 ARG 188 H 0.01 0.83 0.28 -0.55 8.46 9.03 2bjhB1 ARG 188 HA -0.03 0.04 0.81 -0.75 4.34 4.40 2bjhB1 ARG 188 HB2 -0.48 0.04 -0.05 -0.04 1.90 1.37 2bjhB1 ARG 188 HB3 -0.19 -0.04 0.03 -0.04 1.80 1.55 2bjhB1 ARG 188 HG2 -0.20 -0.08 -0.14 -0.04 1.67 1.21 2bjhB1 ARG 188 HG3 -0.10 -0.07 -0.05 -0.04 1.67 1.41 2bjhB1 ARG 188 HD2 -0.46 -0.01 -0.05 -0.04 3.22 2.66 2bjhB1 ARG 188 HD3 -0.25 0.12 -0.01 -0.04 3.22 3.03 2bjhB1 VAL 189 H -0.09 0.61 0.27 -0.55 8.24 8.48 2bjhB1 VAL 189 HA 0.31 0.20 0.77 -0.75 4.13 4.66 2bjhB1 VAL 189 HB 0.03 0.03 0.31 -0.04 2.12 2.44 2bjhB1 VAL 189 HG13 0.56 -0.00 0.02 -0.04 0.97 1.51 2bjhB1 VAL 189 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 2bjhB1 THR 190 H 0.36 0.68 0.46 -0.55 8.28 9.23 2bjhB1 THR 190 HA 0.48 0.03 0.95 -0.75 4.39 5.10 2bjhB1 THR 190 HB 0.28 -0.00 0.06 -0.04 4.32 4.61 2bjhB1 THR 190 HG23 0.07 0.05 -0.20 -0.04 1.22 1.09 2bjhB1 HIS 191 H 0.25 0.16 0.16 -0.55 8.41 8.44 2bjhB1 HIS 191 HA -0.16 0.26 1.22 -0.75 4.63 5.20 2bjhB1 HIS 191 HB2 -1.08 -0.01 -0.03 -0.04 3.26 2.10 2bjhB1 HIS 191 HB3 -1.30 0.03 0.07 -0.04 3.20 1.97 2bjhB1 HIS 191 HD2 -0.27 0.21 0.01 -0.04 6.97 6.88 2bjhB1 HIS 191 HE1 -0.09 -0.05 -0.01 -0.04 7.75 7.55 2bjhB1 SER 192 H -0.27 0.84 0.34 -0.55 8.46 8.82 2bjhB1 SER 192 HA -0.17 0.08 0.38 -0.75 4.49 4.03 2bjhB1 SER 192 HB2 -0.91 0.04 -0.01 -0.04 3.95 3.04 2bjhB1 SER 192 HB3 -0.67 -0.03 -0.03 -0.04 3.93 3.16 2bjhB1 ASN 193 H -0.11 0.06 0.13 -0.55 8.53 8.05 2bjhB1 ASN 193 HA 0.09 0.29 0.80 -0.75 4.76 5.19 2bjhB1 ASN 193 HB2 0.03 0.06 0.01 -0.04 2.88 2.94 2bjhB1 ASN 193 HB3 0.04 0.08 -0.01 -0.04 2.79 2.86 2bjhB1 ASN 193 HD21 0.01 -0.06 0.01 -0.04 7.03 6.94 2bjhB1 ASN 193 HD22 0.01 0.17 -0.01 -0.04 7.74 7.88 2bjhB1 ASP 194 H 0.03 0.62 -0.35 -0.55 8.40 8.15 2bjhB1 ASP 194 HA 0.11 -0.24 0.32 -0.75 4.63 4.06 2bjhB1 ASP 194 HB2 0.15 0.22 0.05 -0.04 2.71 3.09 2bjhB1 ASP 194 HB3 0.20 0.02 0.08 -0.04 2.70 2.95 2bjhB1 GLY 195 H 0.07 -0.15 0.09 -0.55 8.43 7.90 2bjhB1 GLY 195 HA2 0.03 0.30 0.24 -0.51 4.01 4.07 2bjhB1 GLY 195 HA3 0.02 -0.02 -0.48 -0.51 4.01 3.03 2bjhB1 ILE 196 H 0.01 -0.09 -0.18 -0.55 8.25 7.45 2bjhB1 ILE 196 HA -0.05 0.13 0.47 -0.75 4.18 3.97 2bjhB1 ILE 196 HB -0.03 0.04 0.08 -0.04 1.89 1.94 2bjhB1 ILE 196 HG12 -0.61 -0.29 0.13 -0.04 1.49 0.68 2bjhB1 ILE 196 HG13 -1.36 0.07 0.08 -0.04 1.21 -0.04 2bjhB1 ILE 196 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.79 2bjhB1 ILE 196 HD13 -0.16 0.05 -0.02 -0.04 0.88 0.71 2bjhB1 PRO 197 HA 0.21 0.25 0.34 -0.51 4.44 4.73 2bjhB1 PRO 197 HB2 0.11 -0.00 -0.08 -0.04 2.28 2.27 2bjhB1 PRO 197 HB3 0.07 0.07 -0.06 -0.04 2.02 2.06 2bjhB1 PRO 197 HG2 0.09 0.26 -0.18 -0.04 2.03 2.15 2bjhB1 PRO 197 HG3 0.15 -0.13 -0.06 -0.04 2.03 1.95 2bjhB1 PRO 197 HD2 0.12 -0.20 -0.39 -0.04 3.68 3.17 2bjhB1 PRO 197 HD3 0.17 0.05 -0.11 -0.04 3.65 3.72 2bjhB1 ASN 198 H 0.03 0.24 -0.96 -0.55 8.53 7.29 2bjhB1 ASN 198 HA -0.00 0.11 0.71 -0.75 4.76 4.82 2bjhB1 ASN 198 HB2 0.00 0.26 0.05 -0.04 2.88 3.15 2bjhB1 ASN 198 HB3 -0.01 -0.07 0.11 -0.04 2.79 2.78 2bjhB1 ASN 198 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.87 2bjhB1 ASN 198 HD22 0.01 0.10 -0.04 -0.04 7.74 7.77 2bjhB1 LEU 199 H -0.03 0.56 -0.12 -0.55 8.37 8.24 2bjhB1 LEU 199 HA -0.18 0.03 0.84 -0.75 4.35 4.29 2bjhB1 LEU 199 HB2 -0.04 0.08 0.22 -0.04 1.64 1.85 2bjhB1 LEU 199 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.45 2bjhB1 LEU 199 HG 0.12 -0.05 -0.00 -0.04 1.64 1.66 2bjhB1 LEU 199 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 2bjhB1 LEU 199 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2bjhB1 PRO 200 HA -0.47 0.07 0.41 -0.51 4.44 3.94 2bjhB1 PRO 200 HB2 -0.78 0.06 0.07 -0.04 2.28 1.59 2bjhB1 PRO 200 HB3 -2.32 -0.00 0.11 -0.04 2.02 -0.24 2bjhB1 PRO 200 HG2 -2.32 0.00 -0.02 -0.04 2.03 -0.35 2bjhB1 PRO 200 HG3 -1.98 0.01 0.04 -0.04 2.03 0.06 2bjhB1 PRO 200 HD2 -0.54 0.36 0.55 -0.04 3.68 4.01 2bjhB1 PRO 200 HD3 -0.63 0.05 -0.12 -0.04 3.65 2.91 2bjhB1 PRO 201 HA -0.06 0.20 0.59 -0.51 4.44 4.66 2bjhB1 PRO 201 HB2 0.00 -0.15 0.09 -0.04 2.28 2.18 2bjhB1 PRO 201 HB3 -0.01 0.12 0.18 -0.04 2.02 2.27 2bjhB1 PRO 201 HG2 0.02 -0.05 0.14 -0.04 2.03 2.11 2bjhB1 PRO 201 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 2bjhB1 PRO 201 HD2 -0.08 0.08 0.25 -0.04 3.68 3.89 2bjhB1 PRO 201 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 2bjhB1 ALA 202 H -0.03 0.23 0.21 -0.55 8.40 8.26 2bjhB1 ALA 202 HA 0.03 0.26 0.42 -0.75 4.34 4.29 2bjhB1 ALA 202 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 2bjhB1 ASP 203 H 0.01 0.03 -0.34 -0.55 8.40 7.54 2bjhB1 ASP 203 HA 0.01 0.10 0.40 -0.75 4.63 4.39 2bjhB1 ASP 203 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.67 2bjhB1 ASP 203 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2bjhB1 GLU 204 H 0.06 0.43 -0.34 -0.55 8.60 8.20 2bjhB1 GLU 204 HA 0.06 0.10 0.56 -0.75 4.29 4.25 2bjhB1 GLU 204 HB2 0.20 0.14 0.03 -0.04 2.09 2.42 2bjhB1 GLU 204 HB3 0.20 -0.00 0.12 -0.04 1.99 2.27 2bjhB1 GLU 204 HG2 0.07 -0.00 0.00 -0.04 2.34 2.37 2bjhB1 GLU 204 HG3 0.07 -0.05 0.05 -0.04 2.34 2.36 2bjhB1 GLY 205 H 0.05 0.39 -0.56 -0.55 8.43 7.76 2bjhB1 GLY 205 HA2 -0.03 0.01 0.25 -0.51 4.01 3.74 2bjhB1 GLY 205 HA3 -0.09 0.12 0.78 -0.51 4.01 4.31 2bjhB1 TYR 206 H 0.23 0.12 -0.09 -0.55 8.29 8.00 2bjhB1 TYR 206 HA -0.05 0.20 0.51 -0.75 4.56 4.46 2bjhB1 TYR 206 HB2 -0.13 0.06 -0.26 -0.04 3.06 2.69 2bjhB1 TYR 206 HB3 -0.13 -0.02 -0.07 -0.04 2.98 2.72 2bjhB1 TYR 206 HD2 -0.08 -0.01 -0.31 -0.04 7.15 6.72 2bjhB1 TYR 206 HE2 -0.05 -0.02 -0.13 -0.04 6.85 6.61 2bjhB1 ALA 207 H 0.06 0.67 0.29 -0.55 8.40 8.87 2bjhB1 ALA 207 HA -0.05 0.06 0.52 -0.75 4.34 4.12 2bjhB1 ALA 207 HB3 0.01 0.02 -0.17 -0.04 1.41 1.23 2bjhB1 HIS 208 H 0.05 0.16 0.14 -0.55 8.41 8.21 2bjhB1 HIS 208 HA 0.04 0.08 0.90 -0.75 4.63 4.89 2bjhB1 HIS 208 HB2 -0.03 -0.04 0.09 -0.04 3.26 3.24 2bjhB1 HIS 208 HB3 -0.06 0.18 -0.04 -0.04 3.20 3.24 2bjhB1 HIS 208 HD2 -0.03 -0.07 -0.02 -0.04 6.97 6.81 2bjhB1 HIS 208 HE1 0.02 0.20 -0.82 -0.04 7.75 7.10 2bjhB1 GLY 209 H 0.14 0.10 0.15 -0.55 8.43 8.27 2bjhB1 GLY 209 HA2 -0.03 0.22 0.85 -0.51 4.01 4.54 2bjhB1 GLY 209 HA3 0.03 -0.03 0.33 -0.51 4.01 3.83 2bjhB1 GLY 210 H -0.17 0.05 0.07 -0.55 8.43 7.84 2bjhB1 GLY 210 HA2 -0.55 0.02 0.34 -0.51 4.01 3.31 2bjhB1 GLY 210 HA3 -1.47 0.09 0.43 -0.51 4.01 2.55 2bjhB1 VAL 211 H -0.37 0.49 0.33 -0.55 8.24 8.14 2bjhB1 VAL 211 HA -0.21 0.18 0.88 -0.75 4.13 4.22 2bjhB1 VAL 211 HB -0.17 0.03 0.08 -0.04 2.12 2.02 2bjhB1 VAL 211 HG13 -0.07 -0.00 0.18 -0.04 0.97 1.04 2bjhB1 VAL 211 HG23 -0.43 0.01 -0.11 -0.04 0.95 0.38 2bjhB1 GLU 212 H -0.19 0.54 0.31 -0.55 8.60 8.71 2bjhB1 GLU 212 HA -0.05 0.24 0.86 -0.75 4.29 4.58 2bjhB1 GLU 212 HB2 -0.13 0.05 0.07 -0.04 2.09 2.03 2bjhB1 GLU 212 HB3 -0.10 0.03 0.21 -0.04 1.99 2.09 2bjhB1 GLU 212 HG2 0.10 -0.13 -0.24 -0.04 2.34 2.03 2bjhB1 GLU 212 HG3 0.02 0.16 0.02 -0.04 2.34 2.50 2bjhB1 TYR 213 H 0.26 0.64 0.14 -0.55 8.29 8.78 2bjhB1 TYR 213 HA 0.24 0.47 0.98 -0.75 4.56 5.50 2bjhB1 TYR 213 HB2 0.23 -0.07 0.05 -0.04 3.06 3.23 2bjhB1 TYR 213 HB3 0.29 -0.03 0.03 -0.04 2.98 3.23 2bjhB1 TYR 213 HD2 0.17 -0.03 -0.13 -0.04 7.15 7.12 2bjhB1 TYR 213 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2bjhB1 TRP 214 H 0.45 0.44 0.10 -0.55 7.97 8.41 2bjhB1 TRP 214 HA 0.13 0.06 0.72 -0.75 4.62 4.77 2bjhB1 TRP 214 HB2 0.03 -0.04 0.06 -0.04 3.23 3.24 2bjhB1 TRP 214 HB3 0.08 0.01 0.16 -0.04 3.23 3.44 2bjhB1 TRP 214 HD1 0.01 -0.07 -0.19 -0.04 7.22 6.93 2bjhB1 TRP 214 HE1 -0.09 0.49 -0.08 -0.04 10.20 10.49 2bjhB1 TRP 214 HE3 -0.63 0.01 -0.06 -0.04 7.59 6.87 2bjhB1 TRP 214 HZ2 -0.14 0.04 -0.18 -0.04 7.44 7.11 2bjhB1 TRP 214 HZ3 -0.92 0.04 -0.08 -0.04 7.13 6.14 2bjhB1 TRP 214 HH2 -0.25 0.04 -0.10 -0.04 7.19 6.84 2bjhB1 SER 215 H 0.15 0.88 0.56 -0.55 8.46 9.50 2bjhB1 SER 215 HA 0.12 0.22 1.07 -0.75 4.49 5.15 2bjhB1 SER 215 HB2 0.11 0.02 0.12 -0.04 3.95 4.16 2bjhB1 SER 215 HB3 -0.18 0.00 0.30 -0.04 3.93 4.02 2bjhB1 VAL 216 H -0.02 0.75 0.39 -0.55 8.24 8.81 2bjhB1 VAL 216 HA -0.29 0.01 0.99 -0.75 4.13 4.08 2bjhB1 VAL 216 HB -0.12 0.13 0.02 -0.04 2.12 2.11 2bjhB1 VAL 216 HG13 -0.20 0.05 0.00 -0.04 0.97 0.78 2bjhB1 VAL 216 HG23 -1.34 -0.01 -0.20 -0.04 0.95 -0.64 2bjhB1 ASP 217 H -0.06 0.10 0.13 -0.55 8.40 8.02 2bjhB1 ASP 217 HA 0.05 -0.06 0.58 -0.75 4.63 4.45 2bjhB1 ASP 217 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 2bjhB1 ASP 217 HB3 0.02 0.04 0.04 -0.04 2.70 2.77 2bjhB1 PRO 218 HA -0.10 -0.06 0.40 -0.51 4.44 4.16 2bjhB1 PRO 218 HB2 -0.14 0.07 0.01 -0.04 2.28 2.17 2bjhB1 PRO 218 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 2bjhB1 PRO 218 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 2bjhB1 PRO 218 HG3 -0.06 0.00 0.02 -0.04 2.03 1.96 2bjhB1 PRO 218 HD2 -0.04 0.06 0.21 -0.04 3.68 3.88 2bjhB1 PRO 218 HD3 -0.03 0.17 0.37 -0.04 3.65 4.11 2bjhB1 TYR 219 H -0.12 -0.02 0.13 -0.55 8.29 7.73 2bjhB1 TYR 219 HA 0.10 0.32 0.53 -0.75 4.56 4.76 2bjhB1 TYR 219 HB2 0.38 0.01 0.03 -0.04 3.06 3.43 2bjhB1 TYR 219 HB3 0.01 -0.04 0.06 -0.04 2.98 2.96 2bjhB1 TYR 219 HD2 0.14 0.01 -0.15 -0.04 7.15 7.12 2bjhB1 TYR 219 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2bjhB1 SER 220 H 0.29 0.38 0.23 -0.55 8.46 8.82 2bjhB1 SER 220 HA -0.20 0.10 0.38 -0.75 4.49 4.01 2bjhB1 SER 220 HB2 -0.21 -0.08 0.15 -0.04 3.95 3.77 2bjhB1 SER 220 HB3 -0.09 0.30 -0.14 -0.04 3.93 3.95 2bjhB1 ALA 221 H -0.89 0.20 0.15 -0.55 8.40 7.32 2bjhB1 ALA 221 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2bjhB1 ALA 221 HB3 -0.26 0.08 0.06 -0.04 1.41 1.24 2bjhB1 GLN 222 H -0.17 0.07 -0.10 -0.55 8.47 7.72 2bjhB1 GLN 222 HA -0.08 0.10 0.47 -0.75 4.36 4.10 2bjhB1 GLN 222 HB2 -0.09 -0.02 0.09 -0.04 2.15 2.08 2bjhB1 GLN 222 HB3 -0.09 0.01 -0.01 -0.04 2.02 1.90 2bjhB1 GLN 222 HG2 -0.07 0.04 -0.04 -0.04 2.40 2.29 2bjhB1 GLN 222 HG3 -0.07 0.04 0.07 -0.04 2.39 2.38 2bjhB1 GLN 222 HE21 -0.04 0.00 -0.00 -0.04 6.97 6.89 2bjhB1 GLN 222 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2bjhB1 ASN 223 H -0.02 0.14 -0.72 -0.55 8.53 7.39 2bjhB1 ASN 223 HA -0.03 0.22 0.82 -0.75 4.76 5.02 2bjhB1 ASN 223 HB2 0.04 -0.02 0.07 -0.04 2.88 2.93 2bjhB1 ASN 223 HB3 0.06 -0.04 0.09 -0.04 2.79 2.85 2bjhB1 ASN 223 HD21 -0.01 -0.06 -0.12 -0.04 7.03 6.79 2bjhB1 ASN 223 HD22 -0.01 0.11 -0.39 -0.04 7.74 7.41 2bjhB1 THR 224 H 0.03 0.35 -0.24 -0.55 8.28 7.86 2bjhB1 THR 224 HA 0.31 0.23 1.00 -0.75 4.39 5.17 2bjhB1 THR 224 HB 0.25 0.03 0.17 -0.04 4.32 4.74 2bjhB1 THR 224 HG23 0.44 0.00 -0.25 -0.04 1.22 1.37 2bjhB1 PHE 225 H 0.61 0.70 0.29 -0.55 8.34 9.38 2bjhB1 PHE 225 HA 0.15 0.22 1.08 -0.75 4.62 5.31 2bjhB1 PHE 225 HB2 0.51 -0.11 0.06 -0.04 3.15 3.57 2bjhB1 PHE 225 HB3 0.25 0.07 -0.13 -0.04 3.06 3.20 2bjhB1 PHE 225 HD2 0.10 0.05 -0.23 -0.04 7.28 7.16 2bjhB1 PHE 225 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 2bjhB1 PHE 225 HZ 0.02 0.02 -0.08 -0.04 7.32 7.23 2bjhB1 VAL 226 H 0.14 0.98 0.41 -0.55 8.24 9.22 2bjhB1 VAL 226 HA -0.23 0.21 0.87 -0.75 4.13 4.22 2bjhB1 VAL 226 HB 0.01 -0.04 0.25 -0.04 2.12 2.30 2bjhB1 VAL 226 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.69 2bjhB1 VAL 226 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 2bjhB1 CYS 227 H -0.14 0.77 0.29 -0.55 8.50 8.87 2bjhB1 CYS 227 HA -0.01 0.36 1.13 -0.75 4.58 5.31 2bjhB1 CYS 227 HB2 -0.07 -0.10 0.14 -0.04 2.97 2.91 2bjhB1 CYS 227 HB3 -0.08 0.06 0.02 -0.04 2.97 2.93 2bjhB1 THR 228 H -0.05 0.68 0.26 -0.55 8.28 8.62 2bjhB1 THR 228 HA -0.09 0.15 0.98 -0.75 4.39 4.67 2bjhB1 THR 228 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 2bjhB1 THR 228 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 2bjhB1 GLY 229 H -0.06 0.13 0.15 -0.55 8.43 8.10 2bjhB1 GLY 229 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 2bjhB1 GLY 229 HA3 -0.04 0.21 0.77 -0.51 4.01 4.44 2bjhB1 ASP 230 H -0.03 0.17 0.06 -0.55 8.40 8.05 2bjhB1 ASP 230 HA -0.03 0.18 0.80 -0.75 4.63 4.82 2bjhB1 ASP 230 HB2 -0.02 -0.00 0.22 -0.04 2.71 2.87 2bjhB1 ASP 230 HB3 -0.02 0.00 0.11 -0.04 2.70 2.75 2bjhB1 GLU 231 H -0.04 0.37 -0.17 -0.55 8.60 8.21 2bjhB1 GLU 231 HA -0.04 0.03 0.52 -0.75 4.29 4.05 2bjhB1 GLU 231 HB2 -0.04 0.04 -0.09 -0.04 2.09 1.95 2bjhB1 GLU 231 HB3 -0.03 0.12 -0.10 -0.04 1.99 1.94 2bjhB1 GLU 231 HG2 -0.04 -0.10 -0.34 -0.04 2.34 1.82 2bjhB1 GLU 231 HG3 -0.05 0.01 -0.21 -0.04 2.34 2.05 2bjhB1 VAL 232 H -0.05 0.13 0.06 -0.55 8.24 7.83 2bjhB1 VAL 232 HA -0.08 0.00 0.33 -0.75 4.13 3.63 2bjhB1 VAL 232 HB -0.06 -0.00 0.13 -0.04 2.12 2.16 2bjhB1 VAL 232 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 2bjhB1 VAL 232 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.92 2bjhB1 GLN 233 H -0.15 0.16 0.20 -0.55 8.47 8.13 2bjhB1 GLN 233 HA -0.21 0.16 0.57 -0.75 4.36 4.12 2bjhB1 GLN 233 HB2 -0.19 -0.15 0.06 -0.04 2.15 1.83 2bjhB1 GLN 233 HB3 -0.12 0.11 -0.39 -0.04 2.02 1.59 2bjhB1 GLN 233 HG2 -0.14 0.14 -0.03 -0.04 2.40 2.33 2bjhB1 GLN 233 HG3 -0.21 -0.15 -0.32 -0.04 2.39 1.67 2bjhB1 GLN 233 HE21 -0.06 0.36 -0.04 -0.04 6.97 7.19 2bjhB1 GLN 233 HE22 -0.10 -0.12 -0.23 -0.04 7.69 7.20 2bjhB1 CYS 234 H -0.51 0.18 0.05 -0.55 8.50 7.67 2bjhB1 CYS 234 HA -2.30 0.08 0.26 -0.75 4.58 1.86 2bjhB1 CYS 234 HB2 -0.54 0.05 -0.09 -0.04 2.97 2.35 2bjhB1 CYS 234 HB3 -1.07 -0.04 0.12 -0.04 2.97 1.93 2bjhB1 CYS 235 H -1.02 0.10 0.14 -0.55 8.50 7.17 2bjhB1 CYS 235 HA -0.35 0.17 0.42 -0.75 4.58 4.07 2bjhB1 CYS 235 HB2 0.08 -0.07 0.03 -0.04 2.97 2.96 2bjhB1 CYS 235 HB3 -0.12 0.02 0.07 -0.04 2.97 2.90 2bjhB1 GLU 236 H -0.24 0.16 0.00 -0.55 8.60 7.98 2bjhB1 GLU 236 HA -0.05 0.06 0.27 -0.75 4.29 3.82 2bjhB1 GLU 236 HB2 -0.11 0.05 0.11 -0.04 2.09 2.10 2bjhB1 GLU 236 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.82 2bjhB1 GLU 236 HG2 0.02 0.05 0.02 -0.04 2.34 2.40 2bjhB1 GLU 236 HG3 0.08 0.00 -0.01 -0.04 2.34 2.38 2bjhB1 ALA 237 H -0.29 0.32 -1.02 -0.55 8.40 6.87 2bjhB1 ALA 237 HA -0.10 0.19 0.79 -0.75 4.34 4.47 2bjhB1 ALA 237 HB3 -0.18 -0.01 -0.30 -0.04 1.41 0.89 2bjhB1 GLN 238 H -0.10 0.52 -0.11 -0.55 8.47 8.24 2bjhB1 GLN 238 HA -0.01 0.14 0.58 -0.75 4.36 4.31 2bjhB1 GLN 238 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 2bjhB1 GLN 238 HB3 0.07 -0.09 0.02 -0.04 2.02 1.98 2bjhB1 GLN 238 HG2 -0.05 0.15 0.02 -0.04 2.40 2.48 2bjhB1 GLN 238 HG3 0.36 -0.06 -0.21 -0.04 2.39 2.44 2bjhB1 GLN 238 HE21 -0.12 -0.07 -0.17 -0.04 6.97 6.57 2bjhB1 GLN 238 HE22 -0.55 0.72 -0.12 -0.04 7.69 7.70 2bjhB1 GLY 239 H -0.03 0.16 -0.31 -0.55 8.43 7.71 2bjhB1 GLY 239 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 2bjhB1 GLY 239 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 2bjhB1 GLY 240 H 0.01 0.05 -0.23 -0.55 8.43 7.72 2bjhB1 GLY 240 HA2 0.02 -0.02 0.48 -0.51 4.01 3.98 2bjhB1 GLY 240 HA3 0.03 0.43 0.17 -0.51 4.01 4.12 2bjhB1 GLN 241 H 0.02 0.00 0.10 -0.55 8.47 8.05 2bjhB1 GLN 241 HA 0.01 0.19 0.41 -0.75 4.36 4.22 2bjhB1 GLN 241 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2bjhB1 GLN 241 HB3 0.02 -0.21 0.19 -0.04 2.02 1.98 2bjhB1 GLN 241 HG2 0.02 0.01 0.04 -0.04 2.40 2.42 2bjhB1 GLN 241 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 2bjhB1 GLN 241 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2bjhB1 GLN 241 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 2bjhB1 GLY 242 H 0.02 0.20 -0.02 -0.55 8.43 8.09 2bjhB1 GLY 242 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2bjhB1 GLY 242 HA3 0.01 0.15 0.23 -0.51 4.01 3.88 2bjhB1 VAL 243 H -0.08 0.04 0.05 -0.55 8.24 7.69 2bjhB1 VAL 243 HA 0.03 -0.02 0.38 -0.75 4.13 3.76 2bjhB1 VAL 243 HB 0.05 0.25 0.18 -0.04 2.12 2.55 2bjhB1 VAL 243 HG13 0.15 -0.00 0.06 -0.04 0.97 1.13 2bjhB1 VAL 243 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2bjhB1 ASN 244 H 0.12 -0.13 0.05 -0.55 8.53 8.03 2bjhB1 ASN 244 HA 0.07 0.35 0.78 -0.75 4.76 5.21 2bjhB1 ASN 244 HB2 0.05 -0.01 0.14 -0.04 2.88 3.02 2bjhB1 ASN 244 HB3 0.05 0.12 -0.01 -0.04 2.79 2.91 2bjhB1 ASN 244 HD21 0.04 0.49 0.04 -0.04 7.03 7.56 2bjhB1 ASN 244 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 2bjhB1 ASP 245 H 0.06 0.24 0.13 -0.55 8.40 8.28 2bjhB1 ASP 245 HA 0.08 0.11 0.32 -0.75 4.63 4.38 2bjhB1 ASP 245 HB2 0.05 -0.02 0.08 -0.04 2.71 2.77 2bjhB1 ASP 245 HB3 0.06 0.07 0.00 -0.04 2.70 2.78 2bjhB1 ALA 246 H 0.05 0.03 -0.32 -0.55 8.40 7.62 2bjhB1 ALA 246 HA 0.10 0.17 0.34 -0.75 4.34 4.19 2bjhB1 ALA 246 HB3 -0.19 0.04 -0.08 -0.04 1.41 1.13 2bjhB1 HIS 247 H 0.23 0.13 -0.22 -0.55 8.41 8.00 2bjhB1 HIS 247 HA 0.38 0.10 0.48 -0.75 4.63 4.83 2bjhB1 HIS 247 HB2 0.15 -0.25 0.17 -0.04 3.26 3.29 2bjhB1 HIS 247 HB3 0.14 0.12 0.18 -0.04 3.20 3.59 2bjhB1 HIS 247 HD2 0.14 -0.03 0.13 -0.04 6.97 7.15 2bjhB1 HIS 247 HE1 0.16 0.01 0.00 -0.04 7.75 7.87 2bjhB1 THR 248 H 0.16 0.29 -0.19 -0.55 8.28 7.99 2bjhB1 THR 248 HA -0.08 0.11 0.52 -0.75 4.39 4.19 2bjhB1 THR 248 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2bjhB1 THR 248 HG23 0.15 0.04 -0.08 -0.04 1.22 1.29 2bjhB1 THR 249 H 0.10 0.25 -0.60 -0.55 8.28 7.49 2bjhB1 THR 249 HA -0.03 0.31 0.78 -0.75 4.39 4.71 2bjhB1 THR 249 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2bjhB1 THR 249 HG23 -0.04 -0.05 -0.46 -0.04 1.22 0.63 2bjhB1 TYR 250 H 0.01 0.57 -0.00 -0.55 8.29 8.32 2bjhB1 TYR 250 HA -0.57 0.10 0.90 -0.75 4.56 4.23 2bjhB1 TYR 250 HB2 -0.24 0.10 0.05 -0.04 3.06 2.93 2bjhB1 TYR 250 HB3 -0.38 0.02 -0.10 -0.04 2.98 2.48 2bjhB1 TYR 250 HD2 -0.08 0.02 -0.24 -0.04 7.15 6.80 2bjhB1 TYR 250 HE2 0.14 -0.00 -0.18 -0.04 6.85 6.77 2bjhB1 PHE 251 H -0.89 0.15 0.08 -0.55 8.34 7.13 2bjhB1 PHE 251 HA -1.10 -0.01 0.26 -0.75 4.62 3.02 2bjhB1 PHE 251 HB2 -0.36 0.22 -0.04 -0.04 3.15 2.93 2bjhB1 PHE 251 HB3 -0.42 0.02 0.11 -0.04 3.06 2.73 2bjhB1 PHE 251 HD2 -0.10 0.02 -0.14 -0.04 7.28 7.02 2bjhB1 PHE 251 HE2 0.23 0.04 -0.11 -0.04 7.38 7.50 2bjhB1 PHE 251 HZ 0.16 0.04 -0.07 -0.04 7.32 7.41 2bjhB1 GLY 252 H -0.60 0.06 -0.31 -0.55 8.43 7.03 2bjhB1 GLY 252 HA2 -0.01 -0.03 0.12 -0.51 4.01 3.58 2bjhB1 GLY 252 HA3 -0.05 0.09 0.25 -0.51 4.01 3.78 2bjhB1 MET 253 H -0.16 0.34 -0.89 -0.55 8.47 7.20 2bjhB1 MET 253 HA 0.20 0.09 0.92 -0.75 4.52 4.97 2bjhB1 MET 253 HB2 -0.27 0.07 0.01 -0.04 2.15 1.93 2bjhB1 MET 253 HB3 -0.25 0.03 -0.09 -0.04 2.03 1.69 2bjhB1 MET 253 HG2 0.19 -0.04 -0.23 -0.04 2.63 2.51 2bjhB1 MET 253 HG3 -0.09 0.26 -0.31 -0.04 2.56 2.37 2bjhB1 MET 253 HE3 -0.37 0.06 -0.09 -0.04 2.10 1.66 2bjhB1 THR 254 H 0.15 0.10 -0.03 -0.55 8.28 7.95 2bjhB1 THR 254 HA -0.03 0.45 0.86 -0.75 4.39 4.92 2bjhB1 THR 254 HB 0.04 -0.06 -0.01 -0.04 4.32 4.25 2bjhB1 THR 254 HG23 -0.02 -0.05 -0.05 -0.04 1.22 1.05 2bjhB1 SER 255 H -0.21 0.41 0.32 -0.55 8.46 8.44 2bjhB1 SER 255 HA -0.22 0.08 0.44 -0.75 4.49 4.03 2bjhB1 SER 255 HB2 -0.50 -0.13 0.18 -0.04 3.95 3.47 2bjhB1 SER 255 HB3 -1.71 0.02 0.08 -0.04 3.93 2.28 2bjhB1 GLY 256 H -0.10 -0.10 -0.17 -0.55 8.43 7.52 2bjhB1 GLY 256 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 2bjhB1 GLY 256 HA3 -0.02 -0.15 0.35 -0.51 4.01 3.67 2bjhB1 ALA 257 H -0.03 -0.07 0.03 -0.55 8.40 7.78 2bjhB1 ALA 257 HA -0.13 0.04 0.27 -0.75 4.34 3.78 2bjhB1 ALA 257 HB3 -0.09 -0.03 0.05 -0.04 1.41 1.29 2bjhB1 CYS 258 H -0.35 0.11 -0.01 -0.55 8.50 7.70 2bjhB1 CYS 258 HA -2.25 0.26 0.80 -0.75 4.58 2.63 2bjhB1 CYS 258 HB2 -0.51 -0.03 0.15 -0.04 2.97 2.55 2bjhB1 CYS 258 HB3 -1.07 -0.01 0.06 -0.04 2.97 1.91 2bjhB1 THR 259 H -0.40 0.22 -0.12 -0.55 8.28 7.44 2bjhB1 THR 259 HA -0.17 0.08 0.43 -0.75 4.39 3.98 2bjhB1 THR 259 HB 0.02 0.02 0.07 -0.04 4.32 4.39 2bjhB1 THR 259 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 2bjhB1 TRP 260 H -0.40 0.05 -0.43 -0.55 7.97 6.64 2bjhB1 TRP 260 HA -0.03 0.14 0.34 -0.75 4.62 4.32 2bjhB1 TRP 260 HB2 -0.06 0.04 -0.01 -0.04 3.23 3.16 2bjhB1 TRP 260 HB3 -0.06 -0.02 -0.06 -0.04 3.23 3.05 2bjhB1 TRP 260 HD1 -0.07 0.27 -0.06 -0.04 7.22 7.32 2bjhB1 TRP 260 HE1 -0.08 0.45 -0.23 -0.04 10.20 10.30 2bjhB1 TRP 260 HE3 -0.06 -0.09 -0.05 -0.04 7.59 7.34 2bjhB1 TRP 260 HZ2 -0.05 -0.11 -0.08 -0.04 7.44 7.15 2bjhB1 TRP 260 HZ3 -0.08 -0.02 -0.15 -0.04 7.13 6.84 2bjhB1 TRP 260 HH2 -0.06 0.38 -0.12 -0.04 7.19 7.35