============================================================================= 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 36.058 -0.556 20.455 -99.200 -91.000 TYR 25 0.840 17.833 7.923 20.374 -99.200 -91.000 TYR 42 0.840 9.391 16.138 11.451 -99.200 -91.000 TRP 51 1.040 19.556 15.494 10.917 -99.200 -91.000 TRP6 51 1.020 18.915 14.562 12.995 -99.200 -91.000 PHE 65 1.000 16.125 6.196 8.643 -99.200 -91.000 TYR 80 0.840 6.185 -6.605 19.480 -99.200 -91.000 PHE 85 1.000 10.942 -3.768 3.006 -99.200 -91.000 HIS 97 0.900 8.053 -3.529 14.551 -99.200 -91.000 TYR 100 0.840 10.308 -0.747 14.609 -99.200 -91.000 TYR 101 0.840 5.265 -1.603 4.752 -99.200 -91.000 TRP 104 1.040 10.146 1.300 3.989 -99.200 -91.000 TRP6 104 1.020 11.984 2.596 3.270 -99.200 -91.000 TYR 122 0.840 29.446 14.674 -3.291 -99.200 -91.000 TYR 125 0.840 31.949 11.018 -1.592 -99.200 -91.000 HIS 132 0.900 19.701 2.734 20.657 -99.200 -91.000 TYR 150 0.840 21.605 4.521 -4.594 -99.200 -91.000 TYR 156 0.840 28.761 0.226 9.699 -99.200 -91.000 PHE 158 1.000 25.623 0.863 16.457 -99.200 -91.000 PHE 168 1.000 14.053 -7.259 6.191 -99.200 -91.000 TYR 171 0.840 16.641 -8.376 -0.812 -99.200 -91.000 PHE 176 1.000 22.734 -4.823 3.235 -99.200 -91.000 TYR 186 0.840 22.259 -6.399 8.954 -99.200 -91.000 PHE 187 1.000 30.161 -4.280 9.435 -99.200 -91.000 HIS 191 0.900 25.884 -2.777 26.473 -99.200 -91.000 TYR 206 0.840 8.372 -9.817 13.843 -99.200 -91.000 HIS 208 0.900 17.725 -10.005 15.628 -99.200 -91.000 TYR 213 0.840 30.618 -7.488 13.858 -99.200 -91.000 TRP 214 1.040 26.664 -10.029 23.453 -99.200 -91.000 TRP6 214 1.020 27.490 -11.937 24.580 -99.200 -91.000 TYR 219 0.840 32.627 0.852 26.753 -99.200 -91.000 PHE 225 1.000 32.361 -12.587 23.444 -99.200 -91.000 HIS 247 0.900 17.384 -0.064 23.609 -99.200 -91.000 TYR 250 0.840 24.044 -1.046 21.822 -99.200 -91.000 PHE 251 1.000 30.637 -0.485 20.644 -99.200 -91.000 TRP 260 1.040 28.403 11.878 21.615 -99.200 -91.000 TRP6 260 1.020 26.600 10.762 22.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjhA1 ALA 1 HA -0.02 -0.04 0.20 -0.75 4.34 3.74 2bjhA1 ALA 1 HB3 -0.03 0.05 0.16 -0.04 1.41 1.56 2bjhA1 SER 2 H 0.03 0.30 0.14 -0.55 8.46 8.39 2bjhA1 SER 2 HA 0.08 0.33 0.81 -0.75 4.49 4.96 2bjhA1 SER 2 HB2 0.05 0.04 -0.20 -0.04 3.95 3.80 2bjhA1 SER 2 HB3 0.09 -0.01 0.00 -0.04 3.93 3.98 2bjhA1 THR 3 H 0.13 0.37 0.28 -0.55 8.28 8.51 2bjhA1 THR 3 HA 0.07 0.14 0.90 -0.75 4.39 4.75 2bjhA1 THR 3 HB 0.03 0.05 0.10 -0.04 4.32 4.45 2bjhA1 THR 3 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 2bjhA1 GLN 4 H -0.01 0.14 0.15 -0.55 8.47 8.20 2bjhA1 GLN 4 HA -0.49 0.03 0.73 -0.75 4.36 3.87 2bjhA1 GLN 4 HB2 -0.27 -0.05 0.07 -0.04 2.15 1.86 2bjhA1 GLN 4 HB3 -0.21 0.00 0.11 -0.04 2.02 1.88 2bjhA1 GLN 4 HG2 -0.62 0.21 -0.02 -0.04 2.40 1.93 2bjhA1 GLN 4 HG3 -2.32 -0.10 -0.05 -0.04 2.39 -0.12 2bjhA1 GLN 4 HE21 -0.11 -0.10 -0.04 -0.04 6.97 6.68 2bjhA1 GLN 4 HE22 -0.25 0.69 0.15 -0.04 7.69 8.24 2bjhA1 GLY 5 H -0.28 0.34 0.12 -0.55 8.43 8.08 2bjhA1 GLY 5 HA2 -0.07 0.09 0.60 -0.51 4.01 4.12 2bjhA1 GLY 5 HA3 -0.08 0.03 0.65 -0.51 4.01 4.10 2bjhA1 ILE 6 H 0.05 0.34 0.20 -0.55 8.25 8.29 2bjhA1 ILE 6 HA 0.10 0.19 0.81 -0.75 4.18 4.52 2bjhA1 ILE 6 HB 0.20 -0.12 0.10 -0.04 1.89 2.03 2bjhA1 ILE 6 HG12 0.20 0.11 0.13 -0.04 1.49 1.89 2bjhA1 ILE 6 HG13 0.17 0.18 -0.20 -0.04 1.21 1.33 2bjhA1 ILE 6 HG23 0.30 0.06 -0.26 -0.04 0.93 0.99 2bjhA1 ILE 6 HD13 0.26 -0.03 -0.15 -0.04 0.88 0.93 2bjhA1 SER 7 H 0.09 0.14 0.14 -0.55 8.46 8.29 2bjhA1 SER 7 HA 0.03 0.14 0.42 -0.75 4.49 4.34 2bjhA1 SER 7 HB2 0.04 -0.09 0.19 -0.04 3.95 4.05 2bjhA1 SER 7 HB3 0.05 0.17 0.16 -0.04 3.93 4.27 2bjhA1 GLU 8 H 0.02 0.20 0.22 -0.55 8.60 8.49 2bjhA1 GLU 8 HA 0.04 0.11 0.56 -0.75 4.29 4.24 2bjhA1 GLU 8 HB2 -0.00 0.03 0.18 -0.04 2.09 2.26 2bjhA1 GLU 8 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2bjhA1 GLU 8 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 2bjhA1 GLU 8 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 2bjhA1 ASP 9 H 0.03 0.06 -0.04 -0.55 8.40 7.90 2bjhA1 ASP 9 HA -0.00 0.13 0.40 -0.75 4.63 4.41 2bjhA1 ASP 9 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 2bjhA1 ASP 9 HB3 -0.01 0.11 -0.03 -0.04 2.70 2.73 2bjhA1 LEU 10 H 0.03 0.04 -0.22 -0.55 8.37 7.67 2bjhA1 LEU 10 HA -0.08 0.13 0.40 -0.75 4.35 4.03 2bjhA1 LEU 10 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 2bjhA1 LEU 10 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 2bjhA1 LEU 10 HG -0.07 -0.01 -0.31 -0.04 1.64 1.21 2bjhA1 LEU 10 HD13 -0.31 0.00 0.02 -0.04 0.93 0.60 2bjhA1 LEU 10 HD23 0.10 0.02 -0.04 -0.04 0.89 0.94 2bjhA1 TYR 11 H 0.13 0.34 -0.40 -0.55 8.29 7.80 2bjhA1 TYR 11 HA -0.09 0.04 0.31 -0.75 4.56 4.07 2bjhA1 TYR 11 HB2 0.01 0.07 0.09 -0.04 3.06 3.20 2bjhA1 TYR 11 HB3 -0.03 0.10 0.15 -0.04 2.98 3.15 2bjhA1 TYR 11 HD2 0.05 0.08 -0.19 -0.04 7.15 7.05 2bjhA1 TYR 11 HE2 0.24 0.03 -0.17 -0.04 6.85 6.91 2bjhA1 ASN 12 H 0.05 0.50 -0.19 -0.55 8.53 8.34 2bjhA1 ASN 12 HA -0.20 0.01 0.35 -0.75 4.76 4.17 2bjhA1 ASN 12 HB2 -0.06 0.14 0.14 -0.04 2.88 3.06 2bjhA1 ASN 12 HB3 -0.09 -0.02 -0.01 -0.04 2.79 2.62 2bjhA1 ASN 12 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 2bjhA1 ASN 12 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 2bjhA1 ARG 13 H -0.17 0.43 -0.25 -0.55 8.46 7.92 2bjhA1 ARG 13 HA -0.26 0.01 0.36 -0.75 4.34 3.70 2bjhA1 ARG 13 HB2 -0.18 0.08 0.12 -0.04 1.90 1.88 2bjhA1 ARG 13 HB3 -0.28 0.07 0.12 -0.04 1.80 1.67 2bjhA1 ARG 13 HG2 -0.24 0.05 -0.06 -0.04 1.67 1.37 2bjhA1 ARG 13 HG3 -0.49 -0.06 -0.10 -0.04 1.67 0.98 2bjhA1 ARG 13 HD2 -0.19 -0.04 -0.02 -0.04 3.22 2.93 2bjhA1 ARG 13 HD3 -0.13 0.03 -0.04 -0.04 3.22 3.04 2bjhA1 LEU 14 H -0.33 0.69 -0.05 -0.55 8.37 8.14 2bjhA1 LEU 14 HA -0.16 -0.00 0.35 -0.75 4.35 3.79 2bjhA1 LEU 14 HB2 -0.51 0.09 0.10 -0.04 1.64 1.28 2bjhA1 LEU 14 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.48 2bjhA1 LEU 14 HG -0.26 0.30 0.04 -0.04 1.64 1.67 2bjhA1 LEU 14 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2bjhA1 LEU 14 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.56 2bjhA1 VAL 15 H -0.73 0.63 -0.25 -0.55 8.24 7.34 2bjhA1 VAL 15 HA -0.83 -0.03 0.38 -0.75 4.13 2.90 2bjhA1 VAL 15 HB -0.53 0.13 0.13 -0.04 2.12 1.82 2bjhA1 VAL 15 HG13 -0.28 -0.00 -0.10 -0.04 0.97 0.54 2bjhA1 VAL 15 HG23 -1.29 0.02 -0.03 -0.04 0.95 -0.40 2bjhA1 GLU 16 H -0.36 0.57 -0.23 -0.55 8.60 8.03 2bjhA1 GLU 16 HA -0.27 0.00 0.44 -0.75 4.29 3.71 2bjhA1 GLU 16 HB2 -0.24 0.13 0.15 -0.04 2.09 2.09 2bjhA1 GLU 16 HB3 -0.28 0.05 0.10 -0.04 1.99 1.82 2bjhA1 GLU 16 HG2 -0.19 -0.04 0.06 -0.04 2.34 2.13 2bjhA1 GLU 16 HG3 -0.16 -0.03 -0.01 -0.04 2.34 2.09 2bjhA1 MET 17 H -0.30 0.59 -0.06 -0.55 8.47 8.15 2bjhA1 MET 17 HA -0.20 0.02 0.39 -0.75 4.52 3.97 2bjhA1 MET 17 HB2 0.07 0.08 0.04 -0.04 2.15 2.29 2bjhA1 MET 17 HB3 0.12 -0.04 -0.03 -0.04 2.03 2.05 2bjhA1 MET 17 HG2 -0.68 0.12 -0.05 -0.04 2.63 1.98 2bjhA1 MET 17 HG3 -1.40 0.00 -0.09 -0.04 2.56 1.04 2bjhA1 MET 17 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.90 2bjhA1 ALA 18 H -0.39 0.60 -0.24 -0.55 8.40 7.82 2bjhA1 ALA 18 HA -1.69 -0.04 0.31 -0.75 4.34 2.17 2bjhA1 ALA 18 HB3 -0.43 0.04 0.01 -0.04 1.41 0.99 2bjhA1 THR 19 H -0.47 0.60 -0.25 -0.55 8.28 7.61 2bjhA1 THR 19 HA -0.92 -0.01 0.26 -0.75 4.39 2.97 2bjhA1 THR 19 HB -0.39 0.18 0.15 -0.04 4.32 4.21 2bjhA1 THR 19 HG23 -0.73 -0.03 -0.17 -0.04 1.22 0.25 2bjhA1 ILE 20 H -0.32 0.48 -0.19 -0.55 8.25 7.67 2bjhA1 ILE 20 HA -0.21 0.01 0.25 -0.75 4.18 3.48 2bjhA1 ILE 20 HB -0.14 0.08 0.04 -0.04 1.89 1.83 2bjhA1 ILE 20 HG12 -0.15 -0.03 -0.05 -0.04 1.49 1.22 2bjhA1 ILE 20 HG13 -0.20 0.17 0.04 -0.04 1.21 1.18 2bjhA1 ILE 20 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.55 2bjhA1 ILE 20 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.56 2bjhA1 SER 21 H -0.24 0.66 -0.28 -0.55 8.46 8.06 2bjhA1 SER 21 HA 0.02 -0.01 0.35 -0.75 4.49 4.10 2bjhA1 SER 21 HB2 -0.33 0.21 0.13 -0.04 3.95 3.93 2bjhA1 SER 21 HB3 0.06 -0.15 -0.13 -0.04 3.93 3.67 2bjhA1 GLN 22 H -0.36 0.82 -0.03 -0.55 8.47 8.36 2bjhA1 GLN 22 HA 0.03 -0.08 0.42 -0.75 4.36 3.98 2bjhA1 GLN 22 HB2 -0.81 0.07 -0.02 -0.04 2.15 1.35 2bjhA1 GLN 22 HB3 -0.25 0.13 -0.20 -0.04 2.02 1.65 2bjhA1 GLN 22 HG2 -0.42 0.07 -0.01 -0.04 2.40 1.99 2bjhA1 GLN 22 HG3 -0.38 0.04 -0.18 -0.04 2.39 1.84 2bjhA1 GLN 22 HE21 -0.46 -0.03 -0.03 -0.04 6.97 6.41 2bjhA1 GLN 22 HE22 -0.19 0.15 0.06 -0.04 7.69 7.67 2bjhA1 ALA 23 H -0.21 0.48 -0.47 -0.55 8.40 7.66 2bjhA1 ALA 23 HA 0.42 0.16 0.51 -0.75 4.34 4.67 2bjhA1 ALA 23 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 2bjhA1 ALA 24 H 0.08 0.51 -0.35 -0.55 8.40 8.09 2bjhA1 ALA 24 HA 0.10 -0.07 0.38 -0.75 4.34 4.00 2bjhA1 ALA 24 HB3 0.16 0.02 -0.01 -0.04 1.41 1.55 2bjhA1 TYR 25 H 0.41 0.39 -0.61 -0.55 8.29 7.93 2bjhA1 TYR 25 HA 0.18 0.06 0.66 -0.75 4.56 4.71 2bjhA1 TYR 25 HB2 0.12 0.46 0.06 -0.04 3.06 3.66 2bjhA1 TYR 25 HB3 0.12 -0.09 0.10 -0.04 2.98 3.06 2bjhA1 TYR 25 HD2 0.09 0.16 0.03 -0.04 7.15 7.40 2bjhA1 TYR 25 HE2 0.09 0.08 -0.11 -0.04 6.85 6.88 2bjhA1 ALA 26 H 0.21 0.48 -0.34 -0.55 8.40 8.20 2bjhA1 ALA 26 HA 0.14 0.14 0.77 -0.75 4.34 4.63 2bjhA1 ALA 26 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 2bjhA1 ASP 27 H 0.20 0.17 -0.14 -0.55 8.40 8.08 2bjhA1 ASP 27 HA -0.00 0.00 0.27 -0.75 4.63 4.15 2bjhA1 ASP 27 HB2 0.09 -0.07 -0.17 -0.04 2.71 2.52 2bjhA1 ASP 27 HB3 -0.01 0.17 0.03 -0.04 2.70 2.85 2bjhA1 LEU 28 H -0.37 0.14 -0.14 -0.55 8.37 7.45 2bjhA1 LEU 28 HA -0.24 -0.05 -0.01 -0.75 4.35 3.29 2bjhA1 LEU 28 HB2 -0.61 0.13 -0.17 -0.04 1.64 0.95 2bjhA1 LEU 28 HB3 -0.37 -0.03 0.07 -0.04 1.64 1.27 2bjhA1 LEU 28 HG -2.19 -0.06 -0.16 -0.04 1.64 -0.81 2bjhA1 LEU 28 HD13 -0.85 -0.00 -0.12 -0.04 0.93 -0.08 2bjhA1 LEU 28 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.39 2bjhA1 CYS 29 H 0.04 0.14 -0.29 -0.55 8.50 7.85 2bjhA1 CYS 29 HA -0.00 0.12 0.24 -0.75 4.58 4.18 2bjhA1 CYS 29 HB2 0.37 -0.01 0.10 -0.04 2.97 3.39 2bjhA1 CYS 29 HB3 0.30 -0.37 0.17 -0.04 2.97 3.03 2bjhA1 ASN 30 H 0.49 0.06 -0.06 -0.55 8.53 8.48 2bjhA1 ASN 30 HA 0.05 0.27 0.95 -0.75 4.76 5.28 2bjhA1 ASN 30 HB2 0.37 -0.03 0.17 -0.04 2.88 3.35 2bjhA1 ASN 30 HB3 0.08 0.03 0.07 -0.04 2.79 2.92 2bjhA1 ASN 30 HD21 -0.09 -0.04 -0.06 -0.04 7.03 6.80 2bjhA1 ASN 30 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 2bjhA1 ILE 31 H -0.00 0.40 -0.28 -0.55 8.25 7.81 2bjhA1 ILE 31 HA -0.08 0.04 0.42 -0.75 4.18 3.81 2bjhA1 ILE 31 HB -0.11 -0.05 -0.04 -0.04 1.89 1.65 2bjhA1 ILE 31 HG12 -0.09 0.22 0.01 -0.04 1.49 1.60 2bjhA1 ILE 31 HG13 -0.07 0.11 -0.11 -0.04 1.21 1.09 2bjhA1 ILE 31 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.50 2bjhA1 ILE 31 HD13 -0.15 -0.04 -0.11 -0.04 0.88 0.53 2bjhA1 PRO 32 HA -0.04 0.03 0.37 -0.51 4.44 4.28 2bjhA1 PRO 32 HB2 -0.07 -0.12 -0.05 -0.04 2.28 2.00 2bjhA1 PRO 32 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 2bjhA1 PRO 32 HG2 -0.11 0.00 -0.00 -0.04 2.03 1.88 2bjhA1 PRO 32 HG3 -0.13 0.05 0.04 -0.04 2.03 1.95 2bjhA1 PRO 32 HD2 -0.13 0.07 0.17 -0.04 3.68 3.74 2bjhA1 PRO 32 HD3 -0.12 0.16 0.14 -0.04 3.65 3.80 2bjhA1 SER 33 H -0.03 0.09 0.15 -0.55 8.46 8.12 2bjhA1 SER 33 HA -0.03 0.26 0.54 -0.75 4.49 4.51 2bjhA1 SER 33 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2bjhA1 SER 33 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 2bjhA1 THR 34 H -0.05 0.01 -0.31 -0.55 8.28 7.39 2bjhA1 THR 34 HA -0.03 0.22 0.67 -0.75 4.39 4.49 2bjhA1 THR 34 HB -0.05 -0.14 0.16 -0.04 4.32 4.26 2bjhA1 THR 34 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 2bjhA1 ILE 35 H -0.05 0.36 -0.40 -0.55 8.25 7.61 2bjhA1 ILE 35 HA -0.05 0.15 0.92 -0.75 4.18 4.45 2bjhA1 ILE 35 HB -0.07 -0.13 -0.16 -0.04 1.89 1.49 2bjhA1 ILE 35 HG12 -0.05 -0.05 -0.24 -0.04 1.49 1.11 2bjhA1 ILE 35 HG13 -0.06 -0.05 -0.19 -0.04 1.21 0.86 2bjhA1 ILE 35 HG23 -0.07 0.12 -0.13 -0.04 0.93 0.80 2bjhA1 ILE 35 HD13 -0.06 -0.01 -0.50 -0.04 0.88 0.26 2bjhA1 ILE 36 H -0.03 0.69 0.34 -0.55 8.25 8.70 2bjhA1 ILE 36 HA -0.03 0.18 0.86 -0.75 4.18 4.44 2bjhA1 ILE 36 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 2bjhA1 ILE 36 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.43 2bjhA1 ILE 36 HG13 -0.02 0.05 -0.07 -0.04 1.21 1.14 2bjhA1 ILE 36 HG23 0.00 0.01 -0.16 -0.04 0.93 0.75 2bjhA1 ILE 36 HD13 -0.03 -0.04 0.02 -0.04 0.88 0.80 2bjhA1 LYS 37 H -0.04 0.17 0.16 -0.55 8.42 8.16 2bjhA1 LYS 37 HA -0.06 0.02 0.57 -0.75 4.32 4.10 2bjhA1 LYS 37 HB2 -0.11 0.04 0.11 -0.04 1.87 1.88 2bjhA1 LYS 37 HB3 -0.05 -0.03 0.17 -0.04 1.79 1.84 2bjhA1 LYS 37 HG2 -0.11 0.07 -0.09 -0.04 1.46 1.29 2bjhA1 LYS 37 HG3 -0.35 -0.04 -0.02 -0.04 1.46 1.00 2bjhA1 LYS 37 HD2 -0.22 0.09 0.00 -0.04 1.69 1.52 2bjhA1 LYS 37 HD3 -0.11 -0.05 -0.00 -0.04 1.68 1.47 2bjhA1 LYS 37 HE2 -0.23 -0.05 -0.08 -0.04 2.99 2.59 2bjhA1 LYS 37 HE3 -0.84 -0.07 -0.18 -0.04 2.99 1.86 2bjhA1 GLY 38 H 0.07 0.27 0.27 -0.55 8.43 8.49 2bjhA1 GLY 38 HA2 0.06 0.14 0.85 -0.51 4.01 4.55 2bjhA1 GLY 38 HA3 0.07 0.01 0.41 -0.51 4.01 4.00 2bjhA1 GLU 39 H 0.07 0.09 0.15 -0.55 8.60 8.37 2bjhA1 GLU 39 HA 0.07 0.02 0.43 -0.75 4.29 4.05 2bjhA1 GLU 39 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 2bjhA1 GLU 39 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 2bjhA1 GLU 39 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2bjhA1 GLU 39 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 2bjhA1 LYS 40 H 0.00 0.09 0.21 -0.55 8.42 8.17 2bjhA1 LYS 40 HA -0.37 0.22 0.89 -0.75 4.32 4.30 2bjhA1 LYS 40 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 2bjhA1 LYS 40 HB3 -0.10 -0.08 0.15 -0.04 1.79 1.72 2bjhA1 LYS 40 HG2 -0.27 -0.08 -0.05 -0.04 1.46 1.03 2bjhA1 LYS 40 HG3 -0.31 0.04 -0.38 -0.04 1.46 0.78 2bjhA1 LYS 40 HD2 -1.64 0.33 0.23 -0.04 1.69 0.57 2bjhA1 LYS 40 HD3 -0.62 -0.04 0.03 -0.04 1.68 1.01 2bjhA1 LYS 40 HE2 -0.69 0.07 0.17 -0.04 2.99 2.50 2bjhA1 LYS 40 HE3 -1.56 -0.05 0.06 -0.04 2.99 1.39 2bjhA1 ILE 41 H -0.43 0.94 0.31 -0.55 8.25 8.52 2bjhA1 ILE 41 HA -0.07 0.06 0.61 -0.75 4.18 4.03 2bjhA1 ILE 41 HB -0.27 -0.05 -0.13 -0.04 1.89 1.41 2bjhA1 ILE 41 HG12 -0.06 -0.01 -0.21 -0.04 1.49 1.17 2bjhA1 ILE 41 HG13 -0.15 0.02 -0.32 -0.04 1.21 0.72 2bjhA1 ILE 41 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.61 2bjhA1 ILE 41 HD13 -0.28 0.01 -0.21 -0.04 0.88 0.37 2bjhA1 TYR 42 H 0.02 0.21 0.12 -0.55 8.29 8.08 2bjhA1 TYR 42 HA -0.10 0.42 0.58 -0.75 4.56 4.70 2bjhA1 TYR 42 HB2 -0.19 0.15 -0.27 -0.04 3.06 2.70 2bjhA1 TYR 42 HB3 -0.10 -0.02 -0.13 -0.04 2.98 2.68 2bjhA1 TYR 42 HD2 -0.08 0.07 -0.09 -0.04 7.15 7.01 2bjhA1 TYR 42 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.71 2bjhA1 ASN 43 H -0.58 0.47 0.05 -0.55 8.53 7.92 2bjhA1 ASN 43 HA -0.29 0.17 0.77 -0.75 4.76 4.66 2bjhA1 ASN 43 HB2 -0.14 0.22 -0.09 -0.04 2.88 2.83 2bjhA1 ASN 43 HB3 -0.18 -0.16 0.14 -0.04 2.79 2.55 2bjhA1 ASN 43 HD21 -0.10 -0.05 0.12 -0.04 7.03 6.96 2bjhA1 ASN 43 HD22 -0.11 0.51 0.21 -0.04 7.74 8.31 2bjhA1 ALA 44 H -0.45 0.25 0.08 -0.55 8.40 7.74 2bjhA1 ALA 44 HA -0.49 0.10 0.39 -0.75 4.34 3.58 2bjhA1 ALA 44 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 2bjhA1 GLN 45 H -0.15 0.07 -0.27 -0.55 8.47 7.57 2bjhA1 GLN 45 HA -0.05 0.15 0.53 -0.75 4.36 4.24 2bjhA1 GLN 45 HB2 -0.07 0.00 0.04 -0.04 2.15 2.08 2bjhA1 GLN 45 HB3 -0.04 0.05 0.02 -0.04 2.02 2.01 2bjhA1 GLN 45 HG2 -0.06 -0.10 0.01 -0.04 2.40 2.21 2bjhA1 GLN 45 HG3 -0.05 0.05 0.02 -0.04 2.39 2.38 2bjhA1 GLN 45 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2bjhA1 GLN 45 HE22 -0.02 0.02 0.00 -0.04 7.69 7.64 2bjhA1 THR 46 H -0.12 0.15 -0.06 -0.55 8.28 7.70 2bjhA1 THR 46 HA -0.02 0.24 0.82 -0.75 4.39 4.68 2bjhA1 THR 46 HB 0.00 -0.01 0.06 -0.04 4.32 4.32 2bjhA1 THR 46 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 2bjhA1 ASP 47 H -0.14 0.16 -0.35 -0.55 8.40 7.53 2bjhA1 ASP 47 HA -0.13 0.07 0.20 -0.75 4.63 4.01 2bjhA1 ASP 47 HB2 0.01 0.04 -0.15 -0.04 2.71 2.58 2bjhA1 ASP 47 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.63 2bjhA1 ILE 48 H -0.10 0.03 -0.31 -0.55 8.25 7.32 2bjhA1 ILE 48 HA 0.05 0.09 0.48 -0.75 4.18 4.04 2bjhA1 ILE 48 HB -0.02 -0.10 -0.01 -0.04 1.89 1.72 2bjhA1 ILE 48 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 2bjhA1 ILE 48 HG13 0.04 0.11 -0.04 -0.04 1.21 1.28 2bjhA1 ILE 48 HG23 0.17 0.02 -0.28 -0.04 0.93 0.80 2bjhA1 ILE 48 HD13 0.07 0.01 -0.07 -0.04 0.88 0.84 2bjhA1 ASN 49 H 0.06 0.19 0.22 -0.55 8.53 8.46 2bjhA1 ASN 49 HA -0.07 0.35 0.95 -0.75 4.76 5.23 2bjhA1 ASN 49 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 2bjhA1 ASN 49 HB3 -0.26 0.03 0.10 -0.04 2.79 2.61 2bjhA1 ASN 49 HD21 0.18 -0.10 -0.17 -0.04 7.03 6.90 2bjhA1 ASN 49 HD22 0.07 0.16 -0.11 -0.04 7.74 7.82 2bjhA1 GLY 50 H -0.73 0.39 0.36 -0.55 8.43 7.89 2bjhA1 GLY 50 HA2 -0.19 -0.02 0.48 -0.51 4.01 3.77 2bjhA1 GLY 50 HA3 -0.39 0.15 0.66 -0.51 4.01 3.91 2bjhA1 TRP 51 H 0.09 0.47 0.38 -0.55 7.97 8.36 2bjhA1 TRP 51 HA -0.07 0.22 1.07 -0.75 4.62 5.09 2bjhA1 TRP 51 HB2 -0.06 -0.10 -0.04 -0.04 3.23 2.99 2bjhA1 TRP 51 HB3 -0.05 0.12 -0.11 -0.04 3.23 3.16 2bjhA1 TRP 51 HD1 -0.02 0.25 -0.13 -0.04 7.22 7.28 2bjhA1 TRP 51 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 2bjhA1 TRP 51 HE3 -0.06 -0.02 -0.11 -0.04 7.59 7.37 2bjhA1 TRP 51 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 2bjhA1 TRP 51 HZ3 -0.02 0.08 0.06 -0.04 7.13 7.21 2bjhA1 TRP 51 HH2 0.01 0.02 0.04 -0.04 7.19 7.22 2bjhA1 ILE 52 H 0.13 0.66 0.22 -0.55 8.25 8.71 2bjhA1 ILE 52 HA 0.03 0.21 0.96 -0.75 4.18 4.62 2bjhA1 ILE 52 HB 0.06 -0.11 0.14 -0.04 1.89 1.93 2bjhA1 ILE 52 HG12 0.03 -0.04 -0.24 -0.04 1.49 1.19 2bjhA1 ILE 52 HG13 0.01 0.05 -0.08 -0.04 1.21 1.14 2bjhA1 ILE 52 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 2bjhA1 ILE 52 HD13 -0.01 -0.05 -0.23 -0.04 0.88 0.54 2bjhA1 LEU 53 H 0.04 1.09 0.46 -0.55 8.37 9.41 2bjhA1 LEU 53 HA 0.02 0.22 1.02 -0.75 4.35 4.86 2bjhA1 LEU 53 HB2 -0.01 -0.12 -0.02 -0.04 1.64 1.46 2bjhA1 LEU 53 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 2bjhA1 LEU 53 HG 0.06 0.05 -0.40 -0.04 1.64 1.31 2bjhA1 LEU 53 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.65 2bjhA1 LEU 53 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 2bjhA1 ARG 54 H -0.01 0.47 0.29 -0.55 8.46 8.65 2bjhA1 ARG 54 HA 0.00 0.23 1.01 -0.75 4.34 4.83 2bjhA1 ARG 54 HB2 -0.03 0.05 -0.14 -0.04 1.90 1.73 2bjhA1 ARG 54 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.74 2bjhA1 ARG 54 HG2 -0.04 -0.10 -0.36 -0.04 1.67 1.14 2bjhA1 ARG 54 HG3 0.01 0.09 -0.08 -0.04 1.67 1.65 2bjhA1 ARG 54 HD2 -1.23 0.04 -0.13 -0.04 3.22 1.86 2bjhA1 ARG 54 HD3 -0.35 0.02 -0.08 -0.04 3.22 2.76 2bjhA1 ASP 55 H -0.02 0.79 0.29 -0.55 8.40 8.91 2bjhA1 ASP 55 HA -0.05 0.34 1.00 -0.75 4.63 5.17 2bjhA1 ASP 55 HB2 -0.06 0.04 -0.03 -0.04 2.71 2.61 2bjhA1 ASP 55 HB3 -0.09 -0.04 0.19 -0.04 2.70 2.71 2bjhA1 ASP 56 H -0.04 0.34 0.18 -0.55 8.40 8.33 2bjhA1 ASP 56 HA -0.08 0.15 0.59 -0.75 4.63 4.53 2bjhA1 ASP 56 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 2bjhA1 ASP 56 HB3 0.06 0.05 0.10 -0.04 2.70 2.86 2bjhA1 THR 57 H -0.08 0.05 -0.13 -0.55 8.28 7.58 2bjhA1 THR 57 HA -0.06 0.19 0.62 -0.75 4.39 4.39 2bjhA1 THR 57 HB -0.07 -0.07 0.08 -0.04 4.32 4.22 2bjhA1 THR 57 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.07 2bjhA1 SER 58 H -0.12 -0.01 -0.10 -0.55 8.46 7.69 2bjhA1 SER 58 HA -0.10 0.15 0.53 -0.75 4.49 4.32 2bjhA1 SER 58 HB2 -0.11 -0.02 -0.04 -0.04 3.95 3.74 2bjhA1 SER 58 HB3 -0.09 0.05 0.00 -0.04 3.93 3.85 2bjhA1 LYS 59 H -0.29 -0.07 -0.53 -0.55 8.42 6.97 2bjhA1 LYS 59 HA -1.28 0.02 0.31 -0.75 4.32 2.61 2bjhA1 LYS 59 HB2 -0.28 0.18 0.02 -0.04 1.87 1.75 2bjhA1 LYS 59 HB3 -0.64 -0.03 0.11 -0.04 1.79 1.19 2bjhA1 LYS 59 HG2 -0.33 0.06 -0.08 -0.04 1.46 1.06 2bjhA1 LYS 59 HG3 -0.21 0.05 -0.53 -0.04 1.46 0.73 2bjhA1 LYS 59 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.51 2bjhA1 LYS 59 HD3 -0.09 -0.00 -0.09 -0.04 1.68 1.46 2bjhA1 LYS 59 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2bjhA1 LYS 59 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 2bjhA1 GLU 60 H -0.24 0.39 0.15 -0.55 8.60 8.35 2bjhA1 GLU 60 HA 0.01 0.24 0.88 -0.75 4.29 4.66 2bjhA1 GLU 60 HB2 0.01 0.06 -0.13 -0.04 2.09 1.99 2bjhA1 GLU 60 HB3 -0.06 0.11 -0.35 -0.04 1.99 1.65 2bjhA1 GLU 60 HG2 -0.08 -0.14 -0.08 -0.04 2.34 2.00 2bjhA1 GLU 60 HG3 -0.02 -0.03 -0.41 -0.04 2.34 1.84 2bjhA1 ILE 61 H 0.09 0.94 0.30 -0.55 8.25 9.02 2bjhA1 ILE 61 HA 0.05 0.12 1.02 -0.75 4.18 4.62 2bjhA1 ILE 61 HB 0.04 0.08 0.19 -0.04 1.89 2.16 2bjhA1 ILE 61 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.42 2bjhA1 ILE 61 HG13 0.18 -0.08 -0.21 -0.04 1.21 1.06 2bjhA1 ILE 61 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 2bjhA1 ILE 61 HD13 0.07 0.03 -0.22 -0.04 0.88 0.72 2bjhA1 ILE 62 H 0.02 0.38 0.13 -0.55 8.25 8.23 2bjhA1 ILE 62 HA 0.04 0.29 0.99 -0.75 4.18 4.75 2bjhA1 ILE 62 HB -0.00 -0.08 -0.03 -0.04 1.89 1.73 2bjhA1 ILE 62 HG12 0.00 0.03 -0.20 -0.04 1.49 1.28 2bjhA1 ILE 62 HG13 -0.01 -0.03 -0.32 -0.04 1.21 0.82 2bjhA1 ILE 62 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.59 2bjhA1 ILE 62 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 2bjhA1 THR 63 H 0.06 0.67 0.38 -0.55 8.28 8.84 2bjhA1 THR 63 HA -0.01 0.28 1.15 -0.75 4.39 5.05 2bjhA1 THR 63 HB 0.09 -0.04 0.27 -0.04 4.32 4.60 2bjhA1 THR 63 HG23 -0.13 -0.01 -0.14 -0.04 1.22 0.89 2bjhA1 VAL 64 H -0.01 0.68 0.32 -0.55 8.24 8.68 2bjhA1 VAL 64 HA 0.07 0.30 1.09 -0.75 4.13 4.83 2bjhA1 VAL 64 HB 0.22 -0.11 -0.00 -0.04 2.12 2.19 2bjhA1 VAL 64 HG13 0.09 0.03 -0.22 -0.04 0.97 0.84 2bjhA1 VAL 64 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 2bjhA1 PHE 65 H 0.21 0.49 0.37 -0.55 8.34 8.87 2bjhA1 PHE 65 HA 0.04 0.26 1.19 -0.75 4.62 5.35 2bjhA1 PHE 65 HB2 0.03 0.11 0.18 -0.04 3.15 3.43 2bjhA1 PHE 65 HB3 0.00 0.01 0.07 -0.04 3.06 3.10 2bjhA1 PHE 65 HD2 0.04 0.08 -0.10 -0.04 7.28 7.26 2bjhA1 PHE 65 HE2 0.09 -0.04 -0.16 -0.04 7.38 7.23 2bjhA1 PHE 65 HZ 0.20 -0.04 -0.14 -0.04 7.32 7.30 2bjhA1 ARG 66 H 0.08 0.42 0.15 -0.55 8.46 8.55 2bjhA1 ARG 66 HA -0.17 0.06 0.53 -0.75 4.34 4.00 2bjhA1 ARG 66 HB2 0.06 0.09 0.01 -0.04 1.90 2.01 2bjhA1 ARG 66 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 2bjhA1 ARG 66 HG2 -0.67 0.10 -0.06 -0.04 1.67 1.00 2bjhA1 ARG 66 HG3 -0.54 -0.08 -0.43 -0.04 1.67 0.57 2bjhA1 ARG 66 HD2 0.09 -0.02 0.06 -0.04 3.22 3.30 2bjhA1 ARG 66 HD3 0.08 0.06 0.06 -0.04 3.22 3.38 2bjhA1 GLY 67 H -1.06 0.14 0.14 -0.55 8.43 7.10 2bjhA1 GLY 67 HA2 0.05 -0.27 0.71 -0.51 4.01 3.98 2bjhA1 GLY 67 HA3 0.26 0.11 0.45 -0.51 4.01 4.31 2bjhA1 THR 68 H 0.23 -0.04 0.20 -0.55 8.28 8.12 2bjhA1 THR 68 HA 0.15 -0.00 0.38 -0.75 4.39 4.17 2bjhA1 THR 68 HB 0.24 0.02 0.16 -0.04 4.32 4.69 2bjhA1 THR 68 HG23 0.15 -0.02 -0.12 -0.04 1.22 1.18 2bjhA1 GLY 69 H 0.13 0.04 0.26 -0.55 8.43 8.32 2bjhA1 GLY 69 HA2 0.24 0.21 0.90 -0.51 4.01 4.85 2bjhA1 GLY 69 HA3 0.17 0.12 0.38 -0.51 4.01 4.16 2bjhA1 SER 70 H 0.12 0.10 0.17 -0.55 8.46 8.31 2bjhA1 SER 70 HA 0.09 0.23 0.52 -0.75 4.49 4.57 2bjhA1 SER 70 HB2 0.07 -0.07 0.23 -0.04 3.95 4.13 2bjhA1 SER 70 HB3 0.09 0.31 -0.12 -0.04 3.93 4.17 2bjhA1 ASP 71 H 0.06 0.27 0.19 -0.55 8.40 8.37 2bjhA1 ASP 71 HA 0.05 0.11 0.47 -0.75 4.63 4.51 2bjhA1 ASP 71 HB2 0.03 0.07 0.01 -0.04 2.71 2.78 2bjhA1 ASP 71 HB3 0.04 0.07 0.12 -0.04 2.70 2.88 2bjhA1 THR 72 H 0.05 0.09 -0.11 -0.55 8.28 7.76 2bjhA1 THR 72 HA 0.03 0.13 0.39 -0.75 4.39 4.19 2bjhA1 THR 72 HB 0.04 -0.03 -0.06 -0.04 4.32 4.23 2bjhA1 THR 72 HG23 0.01 0.05 -0.20 -0.04 1.22 1.04 2bjhA1 ASN 73 H 0.07 0.02 -0.24 -0.55 8.53 7.82 2bjhA1 ASN 73 HA 0.09 0.21 0.41 -0.75 4.76 4.71 2bjhA1 ASN 73 HB2 0.10 -0.13 0.20 -0.04 2.88 3.01 2bjhA1 ASN 73 HB3 0.12 -0.05 0.04 -0.04 2.79 2.87 2bjhA1 ASN 73 HD21 0.05 0.36 -0.17 -0.04 7.03 7.22 2bjhA1 ASN 73 HD22 0.06 0.01 -0.09 -0.04 7.74 7.68 2bjhA1 LEU 74 H 0.08 0.31 -0.39 -0.55 8.37 7.82 2bjhA1 LEU 74 HA 0.09 -0.03 0.45 -0.75 4.35 4.11 2bjhA1 LEU 74 HB2 0.08 0.08 0.15 -0.04 1.64 1.90 2bjhA1 LEU 74 HB3 0.05 0.16 0.11 -0.04 1.64 1.93 2bjhA1 LEU 74 HG 0.04 0.01 -0.00 -0.04 1.64 1.65 2bjhA1 LEU 74 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 2bjhA1 LEU 74 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2bjhA1 GLN 75 H 0.04 0.40 -0.31 -0.55 8.47 8.06 2bjhA1 GLN 75 HA 0.01 0.01 0.41 -0.75 4.36 4.04 2bjhA1 GLN 75 HB2 0.03 0.21 0.14 -0.04 2.15 2.49 2bjhA1 GLN 75 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 2bjhA1 GLN 75 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 2bjhA1 GLN 75 HG3 0.02 0.19 0.14 -0.04 2.39 2.70 2bjhA1 GLN 75 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2bjhA1 GLN 75 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2bjhA1 LEU 76 H 0.06 0.29 -0.34 -0.55 8.37 7.83 2bjhA1 LEU 76 HA 0.04 0.00 0.47 -0.75 4.35 4.10 2bjhA1 LEU 76 HB2 0.15 0.19 0.15 -0.04 1.64 2.08 2bjhA1 LEU 76 HB3 0.13 -0.04 -0.12 -0.04 1.64 1.57 2bjhA1 LEU 76 HG 0.07 0.15 0.12 -0.04 1.64 1.94 2bjhA1 LEU 76 HD13 0.10 -0.02 0.02 -0.04 0.93 1.00 2bjhA1 LEU 76 HD23 0.06 0.04 0.03 -0.04 0.89 0.98 2bjhA1 ASP 77 H 0.09 0.36 -0.07 -0.55 8.40 8.23 2bjhA1 ASP 77 HA -0.02 -0.02 0.32 -0.75 4.63 4.15 2bjhA1 ASP 77 HB2 0.09 0.16 0.22 -0.04 2.71 3.14 2bjhA1 ASP 77 HB3 0.13 -0.02 -0.02 -0.04 2.70 2.74 2bjhA1 THR 78 H 0.01 0.50 -0.15 -0.55 8.28 8.10 2bjhA1 THR 78 HA -0.16 0.01 0.37 -0.75 4.39 3.86 2bjhA1 THR 78 HB -0.18 -0.06 0.10 -0.04 4.32 4.14 2bjhA1 THR 78 HG23 -0.04 0.00 0.06 -0.04 1.22 1.20 2bjhA1 ASN 79 H -0.04 0.38 -0.47 -0.55 8.53 7.86 2bjhA1 ASN 79 HA -0.17 0.10 0.82 -0.75 4.76 4.76 2bjhA1 ASN 79 HB2 -0.05 0.19 0.15 -0.04 2.88 3.14 2bjhA1 ASN 79 HB3 -0.05 -0.15 0.31 -0.04 2.79 2.86 2bjhA1 ASN 79 HD21 -0.03 -0.00 -0.00 -0.04 7.03 6.96 2bjhA1 ASN 79 HD22 -0.03 0.06 0.01 -0.04 7.74 7.74 2bjhA1 TYR 80 H -0.22 0.32 0.24 -0.55 8.29 8.08 2bjhA1 TYR 80 HA -0.57 0.11 0.46 -0.75 4.56 3.80 2bjhA1 TYR 80 HB2 -0.12 -0.00 0.11 -0.04 3.06 3.01 2bjhA1 TYR 80 HB3 -0.20 0.00 0.17 -0.04 2.98 2.92 2bjhA1 TYR 80 HD2 -0.23 -0.03 -0.18 -0.04 7.15 6.67 2bjhA1 TYR 80 HE2 -0.04 0.10 0.03 -0.04 6.85 6.89 2bjhA1 THR 81 H -0.05 0.03 -0.39 -0.55 8.28 7.31 2bjhA1 THR 81 HA 0.02 0.04 0.43 -0.75 4.39 4.13 2bjhA1 THR 81 HB -0.02 -0.07 0.07 -0.04 4.32 4.26 2bjhA1 THR 81 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.07 2bjhA1 LEU 82 H -0.01 0.10 0.23 -0.55 8.37 8.15 2bjhA1 LEU 82 HA -0.11 0.20 0.53 -0.75 4.35 4.22 2bjhA1 LEU 82 HB2 -0.10 -0.03 0.16 -0.04 1.64 1.63 2bjhA1 LEU 82 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.32 2bjhA1 LEU 82 HG -0.23 0.08 -0.03 -0.04 1.64 1.42 2bjhA1 LEU 82 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.57 2bjhA1 LEU 82 HD23 -0.78 0.00 -0.30 -0.04 0.89 -0.23 2bjhA1 THR 83 H -0.15 0.40 0.26 -0.55 8.28 8.25 2bjhA1 THR 83 HA -0.12 0.17 0.77 -0.75 4.39 4.45 2bjhA1 THR 83 HB -0.09 0.02 -0.32 -0.04 4.32 3.89 2bjhA1 THR 83 HG23 -0.37 0.04 -0.16 -0.04 1.22 0.69 2bjhA1 PRO 84 HA -0.08 0.32 0.65 -0.51 4.44 4.81 2bjhA1 PRO 84 HB2 -0.07 -0.05 0.04 -0.04 2.28 2.15 2bjhA1 PRO 84 HB3 -0.04 0.08 0.04 -0.04 2.02 2.06 2bjhA1 PRO 84 HG2 -0.05 0.04 0.07 -0.04 2.03 2.04 2bjhA1 PRO 84 HG3 -0.06 0.07 0.03 -0.04 2.03 2.02 2bjhA1 PRO 84 HD2 -0.12 0.09 0.21 -0.04 3.68 3.83 2bjhA1 PRO 84 HD3 -0.10 0.17 0.17 -0.04 3.65 3.86 2bjhA1 PHE 85 H 0.07 0.51 0.07 -0.55 8.34 8.44 2bjhA1 PHE 85 HA -0.04 0.08 0.50 -0.75 4.62 4.40 2bjhA1 PHE 85 HB2 -0.14 -0.03 -0.07 -0.04 3.15 2.87 2bjhA1 PHE 85 HB3 -0.04 0.11 0.15 -0.04 3.06 3.24 2bjhA1 PHE 85 HD2 0.11 0.05 -0.01 -0.04 7.28 7.39 2bjhA1 PHE 85 HE2 -0.13 0.02 -0.07 -0.04 7.38 7.16 2bjhA1 PHE 85 HZ -0.61 0.14 0.01 -0.04 7.32 6.82 2bjhA1 ASP 86 H 0.01 0.53 -0.27 -0.55 8.40 8.12 2bjhA1 ASP 86 HA 0.02 0.09 0.19 -0.75 4.63 4.17 2bjhA1 ASP 86 HB2 0.12 0.02 0.01 -0.04 2.71 2.82 2bjhA1 ASP 86 HB3 0.05 0.02 0.02 -0.04 2.70 2.74 2bjhA1 THR 87 H 0.02 0.02 -0.53 -0.55 8.28 7.24 2bjhA1 THR 87 HA -0.01 0.12 0.52 -0.75 4.39 4.27 2bjhA1 THR 87 HB 0.05 0.03 0.01 -0.04 4.32 4.38 2bjhA1 THR 87 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 2bjhA1 LEU 88 H -0.28 0.38 -0.31 -0.55 8.37 7.62 2bjhA1 LEU 88 HA -0.06 0.22 0.83 -0.75 4.35 4.60 2bjhA1 LEU 88 HB2 -0.26 -0.01 -0.14 -0.04 1.64 1.20 2bjhA1 LEU 88 HB3 -0.14 -0.02 0.12 -0.04 1.64 1.56 2bjhA1 LEU 88 HG -0.10 -0.15 -0.13 -0.04 1.64 1.23 2bjhA1 LEU 88 HD13 0.05 0.03 0.00 -0.04 0.93 0.98 2bjhA1 LEU 88 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.60 2bjhA1 PRO 89 HA 0.01 0.06 0.29 -0.51 4.44 4.29 2bjhA1 PRO 89 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 2bjhA1 PRO 89 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 2bjhA1 PRO 89 HG2 0.00 0.03 0.00 -0.04 2.03 2.02 2bjhA1 PRO 89 HG3 -0.00 0.14 -0.01 -0.04 2.03 2.12 2bjhA1 PRO 89 HD2 -0.00 0.08 0.04 -0.04 3.68 3.75 2bjhA1 PRO 89 HD3 -0.02 0.29 -0.69 -0.04 3.65 3.18 2bjhA1 GLN 90 H 0.01 0.15 -0.34 -0.55 8.47 7.74 2bjhA1 GLN 90 HA 0.04 0.04 0.30 -0.75 4.36 3.99 2bjhA1 GLN 90 HB2 0.12 0.02 0.10 -0.04 2.15 2.35 2bjhA1 GLN 90 HB3 0.06 -0.00 0.06 -0.04 2.02 2.09 2bjhA1 GLN 90 HG2 0.03 0.03 -0.22 -0.04 2.40 2.20 2bjhA1 GLN 90 HG3 0.13 0.08 -0.05 -0.04 2.39 2.51 2bjhA1 GLN 90 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 2bjhA1 GLN 90 HE22 0.05 0.06 0.01 -0.04 7.69 7.77 2bjhA1 CYS 91 H -0.04 0.44 -0.90 -0.55 8.50 7.46 2bjhA1 CYS 91 HA -0.10 0.08 0.64 -0.75 4.58 4.44 2bjhA1 CYS 91 HB2 -0.36 0.03 0.01 -0.04 2.97 2.62 2bjhA1 CYS 91 HB3 0.02 0.05 0.20 -0.04 2.97 3.19 2bjhA1 ASN 92 H 0.08 0.25 -0.09 -0.55 8.53 8.22 2bjhA1 ASN 92 HA 0.03 0.05 0.39 -0.75 4.76 4.47 2bjhA1 ASN 92 HB2 0.05 0.07 0.07 -0.04 2.88 3.03 2bjhA1 ASN 92 HB3 0.06 -0.02 0.10 -0.04 2.79 2.90 2bjhA1 ASN 92 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 2bjhA1 ASN 92 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 2bjhA1 ASP 93 H 0.02 0.16 0.18 -0.55 8.40 8.22 2bjhA1 ASP 93 HA 0.00 0.02 0.32 -0.75 4.63 4.22 2bjhA1 ASP 93 HB2 0.02 0.16 -0.20 -0.04 2.71 2.65 2bjhA1 ASP 93 HB3 -0.00 -0.05 0.18 -0.04 2.70 2.79 2bjhA1 CYS 94 H 0.04 0.46 -0.49 -0.55 8.50 7.96 2bjhA1 CYS 94 HA 0.04 -0.10 0.44 -0.75 4.58 4.20 2bjhA1 CYS 94 HB2 0.11 0.08 0.03 -0.04 2.97 3.15 2bjhA1 CYS 94 HB3 0.12 -0.07 -0.04 -0.04 2.97 2.93 2bjhA1 GLU 95 H -0.10 0.09 0.27 -0.55 8.60 8.32 2bjhA1 GLU 95 HA -0.16 0.23 0.73 -0.75 4.29 4.34 2bjhA1 GLU 95 HB2 -0.18 -0.07 0.03 -0.04 2.09 1.83 2bjhA1 GLU 95 HB3 -0.18 -0.01 -0.13 -0.04 1.99 1.62 2bjhA1 GLU 95 HG2 -0.10 0.01 -0.33 -0.04 2.34 1.88 2bjhA1 GLU 95 HG3 -0.08 0.10 -0.50 -0.04 2.34 1.83 2bjhA1 VAL 96 H -0.25 0.65 0.26 -0.55 8.24 8.35 2bjhA1 VAL 96 HA -0.37 0.15 1.23 -0.75 4.13 4.39 2bjhA1 VAL 96 HB -0.32 0.05 0.20 -0.04 2.12 2.01 2bjhA1 VAL 96 HG13 -1.52 -0.03 -0.16 -0.04 0.97 -0.79 2bjhA1 VAL 96 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 2bjhA1 HIS 97 H 0.12 0.55 0.19 -0.55 8.41 8.73 2bjhA1 HIS 97 HA 0.24 0.10 0.35 -0.75 4.63 4.57 2bjhA1 HIS 97 HB2 0.23 0.17 0.09 -0.04 3.26 3.71 2bjhA1 HIS 97 HB3 0.27 -0.12 0.14 -0.04 3.20 3.44 2bjhA1 HIS 97 HD2 -0.21 0.11 -0.07 -0.04 6.97 6.76 2bjhA1 HIS 97 HE1 -0.62 0.43 0.04 -0.04 7.75 7.57 2bjhA1 GLY 98 H -0.06 0.40 0.16 -0.55 8.43 8.38 2bjhA1 GLY 98 HA2 0.10 0.00 0.36 -0.51 4.01 3.96 2bjhA1 GLY 98 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2bjhA1 GLY 99 H -0.06 0.63 0.15 -0.55 8.43 8.60 2bjhA1 GLY 99 HA2 0.08 0.00 0.49 -0.51 4.01 4.07 2bjhA1 GLY 99 HA3 0.04 0.38 0.48 -0.51 4.01 4.40 2bjhA1 TYR 100 H 0.48 0.19 -0.42 -0.55 8.29 7.98 2bjhA1 TYR 100 HA 0.06 0.02 0.45 -0.75 4.56 4.34 2bjhA1 TYR 100 HB2 0.05 0.13 0.03 -0.04 3.06 3.22 2bjhA1 TYR 100 HB3 -0.05 -0.02 -0.07 -0.04 2.98 2.80 2bjhA1 TYR 100 HD2 -0.31 0.02 -0.11 -0.04 7.15 6.70 2bjhA1 TYR 100 HE2 -0.28 0.00 -0.11 -0.04 6.85 6.42 2bjhA1 TYR 101 H 0.37 0.56 -0.16 -0.55 8.29 8.51 2bjhA1 TYR 101 HA 0.34 -0.00 0.47 -0.75 4.56 4.62 2bjhA1 TYR 101 HB2 0.14 0.05 -0.06 -0.04 3.06 3.16 2bjhA1 TYR 101 HB3 0.13 0.16 0.10 -0.04 2.98 3.34 2bjhA1 TYR 101 HD2 0.30 0.01 -0.09 -0.04 7.15 7.33 2bjhA1 TYR 101 HE2 0.20 -0.08 -0.03 -0.04 6.85 6.90 2bjhA1 ILE 102 H 0.23 0.59 -0.15 -0.55 8.25 8.37 2bjhA1 ILE 102 HA 0.02 0.00 0.32 -0.75 4.18 3.77 2bjhA1 ILE 102 HB 0.10 0.23 0.20 -0.04 1.89 2.38 2bjhA1 ILE 102 HG12 0.14 0.24 0.03 -0.04 1.49 1.85 2bjhA1 ILE 102 HG13 0.07 -0.05 -0.01 -0.04 1.21 1.18 2bjhA1 ILE 102 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 2bjhA1 ILE 102 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.88 2bjhA1 GLY 103 H 0.16 0.36 -0.27 -0.55 8.43 8.13 2bjhA1 GLY 103 HA2 0.04 -0.01 0.42 -0.51 4.01 3.95 2bjhA1 GLY 103 HA3 0.11 0.05 0.25 -0.51 4.01 3.91 2bjhA1 TRP 104 H 0.25 0.60 -0.20 -0.55 7.97 8.07 2bjhA1 TRP 104 HA -0.08 0.01 0.37 -0.75 4.62 4.17 2bjhA1 TRP 104 HB2 -0.00 0.03 0.11 -0.04 3.23 3.33 2bjhA1 TRP 104 HB3 -0.08 0.10 0.26 -0.04 3.23 3.47 2bjhA1 TRP 104 HD1 -0.05 -0.01 -0.04 -0.04 7.22 7.08 2bjhA1 TRP 104 HE1 -0.24 -0.05 -0.11 -0.04 10.20 9.76 2bjhA1 TRP 104 HE3 -0.05 0.02 -0.02 -0.04 7.59 7.51 2bjhA1 TRP 104 HZ2 -0.04 0.04 -0.09 -0.04 7.44 7.31 2bjhA1 TRP 104 HZ3 0.11 0.03 -0.09 -0.04 7.13 7.14 2bjhA1 TRP 104 HH2 0.08 0.06 -0.06 -0.04 7.19 7.23 2bjhA1 ILE 105 H -0.31 0.76 -0.06 -0.55 8.25 8.08 2bjhA1 ILE 105 HA -0.81 -0.02 0.42 -0.75 4.18 3.02 2bjhA1 ILE 105 HB -0.31 -0.04 0.05 -0.04 1.89 1.54 2bjhA1 ILE 105 HG12 -0.30 0.28 0.11 -0.04 1.49 1.54 2bjhA1 ILE 105 HG13 -0.19 0.07 -0.16 -0.04 1.21 0.88 2bjhA1 ILE 105 HG23 -0.72 0.01 0.00 -0.04 0.93 0.18 2bjhA1 ILE 105 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 2bjhA1 SER 106 H -0.17 0.35 -0.63 -0.55 8.46 7.47 2bjhA1 SER 106 HA -0.14 0.05 0.50 -0.75 4.49 4.14 2bjhA1 SER 106 HB2 -0.09 -0.17 0.12 -0.04 3.95 3.77 2bjhA1 SER 106 HB3 -0.08 0.20 0.14 -0.04 3.93 4.16 2bjhA1 VAL 107 H -0.25 0.39 -0.30 -0.55 8.24 7.53 2bjhA1 VAL 107 HA -0.11 0.18 0.91 -0.75 4.13 4.35 2bjhA1 VAL 107 HB 0.03 -0.11 0.01 -0.04 2.12 2.02 2bjhA1 VAL 107 HG13 -0.01 0.02 -0.34 -0.04 0.97 0.60 2bjhA1 VAL 107 HG23 0.14 0.06 -0.16 -0.04 0.95 0.96 2bjhA1 GLN 108 H -0.62 0.38 0.09 -0.55 8.47 7.78 2bjhA1 GLN 108 HA -0.89 0.05 0.31 -0.75 4.36 3.08 2bjhA1 GLN 108 HB2 -1.95 0.07 0.04 -0.04 2.15 0.26 2bjhA1 GLN 108 HB3 -0.69 0.00 0.14 -0.04 2.02 1.43 2bjhA1 GLN 108 HG2 -0.29 -0.00 -0.38 -0.04 2.40 1.68 2bjhA1 GLN 108 HG3 -0.40 0.01 -0.11 -0.04 2.39 1.85 2bjhA1 GLN 108 HE21 -0.23 0.00 -0.02 -0.04 6.97 6.69 2bjhA1 GLN 108 HE22 -0.43 0.00 0.02 -0.04 7.69 7.24 2bjhA1 ASP 109 H -0.25 0.17 -0.14 -0.55 8.40 7.64 2bjhA1 ASP 109 HA -0.08 0.09 0.40 -0.75 4.63 4.29 2bjhA1 ASP 109 HB2 -0.10 0.00 0.02 -0.04 2.71 2.59 2bjhA1 ASP 109 HB3 -0.06 0.03 -0.01 -0.04 2.70 2.62 2bjhA1 GLN 110 H -0.09 0.13 -0.30 -0.55 8.47 7.66 2bjhA1 GLN 110 HA -0.02 0.04 0.48 -0.75 4.36 4.11 2bjhA1 GLN 110 HB2 -0.04 -0.00 0.13 -0.04 2.15 2.20 2bjhA1 GLN 110 HB3 -0.04 0.09 0.20 -0.04 2.02 2.23 2bjhA1 GLN 110 HG2 -0.00 -0.01 -0.20 -0.04 2.40 2.14 2bjhA1 GLN 110 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 2bjhA1 GLN 110 HE21 0.02 0.38 0.26 -0.04 6.97 7.58 2bjhA1 GLN 110 HE22 -0.00 -0.05 0.12 -0.04 7.69 7.72 2bjhA1 VAL 111 H -0.01 0.99 0.04 -0.55 8.24 8.71 2bjhA1 VAL 111 HA 0.07 -0.02 0.29 -0.75 4.13 3.72 2bjhA1 VAL 111 HB 0.16 0.10 -0.01 -0.04 2.12 2.33 2bjhA1 VAL 111 HG13 0.38 -0.01 -0.20 -0.04 0.97 1.10 2bjhA1 VAL 111 HG23 0.29 -0.01 -0.11 -0.04 0.95 1.08 2bjhA1 GLU 112 H 0.04 0.64 -0.18 -0.55 8.60 8.56 2bjhA1 GLU 112 HA 0.16 0.06 0.57 -0.75 4.29 4.33 2bjhA1 GLU 112 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 2bjhA1 GLU 112 HB3 0.12 -0.03 0.02 -0.04 1.99 2.06 2bjhA1 GLU 112 HG2 0.25 -0.02 -0.06 -0.04 2.34 2.47 2bjhA1 GLU 112 HG3 0.14 0.15 -0.01 -0.04 2.34 2.58 2bjhA1 SER 113 H 0.03 0.45 -0.25 -0.55 8.46 8.15 2bjhA1 SER 113 HA 0.04 0.04 0.47 -0.75 4.49 4.28 2bjhA1 SER 113 HB2 0.01 0.10 0.27 -0.04 3.95 4.29 2bjhA1 SER 113 HB3 0.02 -0.07 0.02 -0.04 3.93 3.85 2bjhA1 LEU 114 H 0.04 0.62 -0.01 -0.55 8.37 8.48 2bjhA1 LEU 114 HA 0.04 0.03 0.41 -0.75 4.35 4.07 2bjhA1 LEU 114 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 2bjhA1 LEU 114 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.54 2bjhA1 LEU 114 HG 0.02 0.16 0.08 -0.04 1.64 1.85 2bjhA1 LEU 114 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 2bjhA1 LEU 114 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2bjhA1 VAL 115 H 0.07 0.45 -0.26 -0.55 8.24 7.95 2bjhA1 VAL 115 HA 0.03 0.03 0.37 -0.75 4.13 3.80 2bjhA1 VAL 115 HB 0.11 0.05 0.14 -0.04 2.12 2.37 2bjhA1 VAL 115 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 2bjhA1 VAL 115 HG23 0.08 0.06 0.03 -0.04 0.95 1.09 2bjhA1 LYS 116 H 0.11 0.48 -0.26 -0.55 8.42 8.20 2bjhA1 LYS 116 HA 0.19 0.00 0.35 -0.75 4.32 4.10 2bjhA1 LYS 116 HB2 0.17 0.04 0.13 -0.04 1.87 2.18 2bjhA1 LYS 116 HB3 0.09 0.16 0.15 -0.04 1.79 2.15 2bjhA1 LYS 116 HG2 0.07 -0.02 -0.18 -0.04 1.46 1.29 2bjhA1 LYS 116 HG3 0.12 -0.03 0.03 -0.04 1.46 1.53 2bjhA1 LYS 116 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 2bjhA1 LYS 116 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 2bjhA1 LYS 116 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2bjhA1 LYS 116 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2bjhA1 GLN 117 H 0.06 0.35 -0.45 -0.55 8.47 7.88 2bjhA1 GLN 117 HA 0.03 0.00 0.35 -0.75 4.36 3.99 2bjhA1 GLN 117 HB2 0.04 0.13 0.15 -0.04 2.15 2.43 2bjhA1 GLN 117 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 2bjhA1 GLN 117 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 2bjhA1 GLN 117 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 2bjhA1 GLN 117 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 2bjhA1 GLN 117 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 2bjhA1 GLN 118 H 0.05 0.42 -0.27 -0.55 8.47 8.13 2bjhA1 GLN 118 HA 0.12 0.07 0.65 -0.75 4.36 4.44 2bjhA1 GLN 118 HB2 0.05 0.14 0.15 -0.04 2.15 2.45 2bjhA1 GLN 118 HB3 0.10 -0.04 -0.04 -0.04 2.02 2.00 2bjhA1 GLN 118 HG2 0.06 0.02 -0.04 -0.04 2.40 2.40 2bjhA1 GLN 118 HG3 0.05 -0.02 -0.07 -0.04 2.39 2.31 2bjhA1 GLN 118 HE21 0.11 -0.02 -0.06 -0.04 6.97 6.96 2bjhA1 GLN 118 HE22 0.07 -0.01 -0.13 -0.04 7.69 7.58 2bjhA1 ALA 119 H 0.05 0.64 0.08 -0.55 8.40 8.62 2bjhA1 ALA 119 HA 0.07 0.13 0.27 -0.75 4.34 4.04 2bjhA1 ALA 119 HB3 0.07 0.00 0.01 -0.04 1.41 1.45 2bjhA1 SER 120 H 0.05 0.60 -0.34 -0.55 8.46 8.22 2bjhA1 SER 120 HA 0.02 0.03 0.39 -0.75 4.49 4.18 2bjhA1 SER 120 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 2bjhA1 SER 120 HB3 0.03 -0.05 0.06 -0.04 3.93 3.94 2bjhA1 GLN 121 H -0.08 0.33 -0.53 -0.55 8.47 7.64 2bjhA1 GLN 121 HA -0.28 0.09 0.72 -0.75 4.36 4.14 2bjhA1 GLN 121 HB2 -0.56 0.08 0.07 -0.04 2.15 1.70 2bjhA1 GLN 121 HB3 -0.65 -0.10 0.09 -0.04 2.02 1.32 2bjhA1 GLN 121 HG2 -0.13 -0.06 -0.04 -0.04 2.40 2.12 2bjhA1 GLN 121 HG3 -0.08 0.28 0.09 -0.04 2.39 2.65 2bjhA1 GLN 121 HE21 0.04 -0.12 -0.01 -0.04 6.97 6.83 2bjhA1 GLN 121 HE22 0.03 0.40 0.06 -0.04 7.69 8.13 2bjhA1 TYR 122 H -0.10 0.33 -0.22 -0.55 8.29 7.75 2bjhA1 TYR 122 HA -0.23 0.11 0.81 -0.75 4.56 4.50 2bjhA1 TYR 122 HB2 -0.44 0.05 0.08 -0.04 3.06 2.70 2bjhA1 TYR 122 HB3 -1.35 -0.10 0.06 -0.04 2.98 1.55 2bjhA1 TYR 122 HD2 -0.40 0.10 -0.02 -0.04 7.15 6.78 2bjhA1 TYR 122 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.65 2bjhA1 PRO 123 HA 0.08 0.15 0.42 -0.51 4.44 4.59 2bjhA1 PRO 123 HB2 0.05 -0.06 0.02 -0.04 2.28 2.25 2bjhA1 PRO 123 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 2bjhA1 PRO 123 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.97 2bjhA1 PRO 123 HG3 -0.01 0.15 -0.01 -0.04 2.03 2.12 2bjhA1 PRO 123 HD2 -0.02 -0.01 0.05 -0.04 3.68 3.66 2bjhA1 PRO 123 HD3 -0.13 0.25 -0.65 -0.04 3.65 3.08 2bjhA1 ASP 124 H 0.12 0.05 -0.22 -0.55 8.40 7.80 2bjhA1 ASP 124 HA 0.12 0.12 0.54 -0.75 4.63 4.66 2bjhA1 ASP 124 HB2 0.21 -0.02 -0.01 -0.04 2.71 2.85 2bjhA1 ASP 124 HB3 0.13 -0.00 0.09 -0.04 2.70 2.87 2bjhA1 TYR 125 H 0.31 0.34 -0.33 -0.55 8.29 8.06 2bjhA1 TYR 125 HA 0.04 0.16 0.53 -0.75 4.56 4.53 2bjhA1 TYR 125 HB2 0.09 0.16 0.04 -0.04 3.06 3.31 2bjhA1 TYR 125 HB3 0.00 -0.05 -0.15 -0.04 2.98 2.74 2bjhA1 TYR 125 HD2 -0.03 -0.06 -0.29 -0.04 7.15 6.72 2bjhA1 TYR 125 HE2 -0.14 -0.05 -0.13 -0.04 6.85 6.49 2bjhA1 ALA 126 H 0.04 0.43 0.44 -0.55 8.40 8.77 2bjhA1 ALA 126 HA 0.07 0.12 0.64 -0.75 4.34 4.42 2bjhA1 ALA 126 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2bjhA1 LEU 127 H 0.06 0.92 0.41 -0.55 8.37 9.21 2bjhA1 LEU 127 HA 0.03 0.24 1.09 -0.75 4.35 4.95 2bjhA1 LEU 127 HB2 -0.00 -0.05 0.13 -0.04 1.64 1.67 2bjhA1 LEU 127 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 2bjhA1 LEU 127 HG -0.09 0.03 -0.08 -0.04 1.64 1.46 2bjhA1 LEU 127 HD13 -0.76 -0.02 -0.08 -0.04 0.93 0.03 2bjhA1 LEU 127 HD23 -0.07 0.03 -0.26 -0.04 0.89 0.55 2bjhA1 THR 128 H 0.07 0.60 0.27 -0.55 8.28 8.67 2bjhA1 THR 128 HA 0.17 0.24 1.04 -0.75 4.39 5.09 2bjhA1 THR 128 HB 0.09 -0.09 -0.02 -0.04 4.32 4.25 2bjhA1 THR 128 HG23 0.29 -0.01 -0.21 -0.04 1.22 1.24 2bjhA1 VAL 129 H 0.17 0.73 0.43 -0.55 8.24 9.03 2bjhA1 VAL 129 HA 0.14 0.23 1.12 -0.75 4.13 4.87 2bjhA1 VAL 129 HB 0.09 -0.07 0.14 -0.04 2.12 2.23 2bjhA1 VAL 129 HG13 0.24 0.01 0.06 -0.04 0.97 1.23 2bjhA1 VAL 129 HG23 0.14 0.03 -0.16 -0.04 0.95 0.92 2bjhA1 THR 130 H 0.18 0.71 0.42 -0.55 8.28 9.04 2bjhA1 THR 130 HA 0.20 0.22 0.92 -0.75 4.39 4.97 2bjhA1 THR 130 HB 0.22 -0.04 -0.18 -0.04 4.32 4.28 2bjhA1 THR 130 HG23 0.09 -0.01 -0.22 -0.04 1.22 1.04 2bjhA1 GLY 131 H 0.29 0.43 0.33 -0.55 8.43 8.93 2bjhA1 GLY 131 HA2 0.19 0.09 0.42 -0.51 4.01 4.20 2bjhA1 GLY 131 HA3 0.20 0.19 0.17 -0.51 4.01 4.05 2bjhA1 HIS 132 H 0.23 0.33 0.11 -0.55 8.41 8.53 2bjhA1 HIS 132 HA 0.14 0.23 1.03 -0.75 4.63 5.28 2bjhA1 HIS 132 HB2 0.02 0.03 -0.05 -0.04 3.26 3.22 2bjhA1 HIS 132 HB3 0.22 0.01 0.06 -0.04 3.20 3.45 2bjhA1 HIS 132 HD2 -0.43 -0.08 -0.09 -0.04 6.97 6.33 2bjhA1 HIS 132 HE1 -0.29 -0.10 -0.05 -0.04 7.75 7.27 2bjhA1 ALA 133 H -0.23 0.70 0.10 -0.55 8.40 8.43 2bjhA1 ALA 133 HA -0.04 0.40 0.34 -0.75 4.34 4.27 2bjhA1 ALA 133 HB3 0.11 0.03 0.13 -0.04 1.41 1.64 2bjhA1 LEU 134 H 0.07 0.09 0.27 -0.55 8.37 8.26 2bjhA1 LEU 134 HA -0.60 0.08 0.38 -0.75 4.35 3.47 2bjhA1 LEU 134 HB2 0.21 0.07 0.09 -0.04 1.64 1.97 2bjhA1 LEU 134 HB3 0.12 -0.16 0.24 -0.04 1.64 1.80 2bjhA1 LEU 134 HG 0.05 0.01 -0.15 -0.04 1.64 1.52 2bjhA1 LEU 134 HD13 -0.04 0.02 -0.41 -0.04 0.93 0.45 2bjhA1 LEU 134 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.98 2bjhA1 GLY 135 H 0.02 0.13 -0.20 -0.55 8.43 7.84 2bjhA1 GLY 135 HA2 0.01 0.09 0.20 -0.51 4.01 3.81 2bjhA1 GLY 135 HA3 0.07 0.18 -0.23 -0.51 4.01 3.52 2bjhA1 ALA 136 H -0.03 0.23 -1.11 -0.55 8.40 6.93 2bjhA1 ALA 136 HA 0.03 0.08 0.22 -0.75 4.34 3.92 2bjhA1 ALA 136 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29 2bjhA1 SER 137 H -0.30 0.47 -0.13 -0.55 8.46 7.95 2bjhA1 SER 137 HA -0.16 0.03 0.43 -0.75 4.49 4.05 2bjhA1 SER 137 HB2 -1.12 0.08 0.06 -0.04 3.95 2.94 2bjhA1 SER 137 HB3 -0.35 -0.03 0.01 -0.04 3.93 3.51 2bjhA1 MET 138 H -0.36 0.53 -0.32 -0.55 8.47 7.78 2bjhA1 MET 138 HA -0.34 0.01 0.36 -0.75 4.52 3.79 2bjhA1 MET 138 HB2 -0.41 0.14 0.08 -0.04 2.15 1.91 2bjhA1 MET 138 HB3 -1.27 -0.02 -0.07 -0.04 2.03 0.63 2bjhA1 MET 138 HG2 -0.26 0.07 -0.04 -0.04 2.63 2.36 2bjhA1 MET 138 HG3 -0.15 -0.01 -0.08 -0.04 2.56 2.27 2bjhA1 MET 138 HE3 -0.05 0.03 -0.23 -0.04 2.10 1.80 2bjhA1 ALA 139 H -0.18 0.28 -0.58 -0.55 8.40 7.36 2bjhA1 ALA 139 HA 0.05 0.08 0.44 -0.75 4.34 4.16 2bjhA1 ALA 139 HB3 0.11 0.07 -0.16 -0.04 1.41 1.38 2bjhA1 ALA 140 H -0.14 0.52 -0.11 -0.55 8.40 8.12 2bjhA1 ALA 140 HA -0.29 0.02 0.29 -0.75 4.34 3.62 2bjhA1 ALA 140 HB3 -0.08 0.02 0.05 -0.04 1.41 1.35 2bjhA1 LEU 141 H -0.23 0.54 -0.19 -0.55 8.37 7.94 2bjhA1 LEU 141 HA -0.14 0.01 0.30 -0.75 4.35 3.77 2bjhA1 LEU 141 HB2 -0.68 0.07 -0.03 -0.04 1.64 0.97 2bjhA1 LEU 141 HB3 -0.56 -0.06 -0.01 -0.04 1.64 0.97 2bjhA1 LEU 141 HG -0.24 0.25 -0.00 -0.04 1.64 1.61 2bjhA1 LEU 141 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2bjhA1 LEU 141 HD23 -0.43 -0.05 -0.04 -0.04 0.89 0.33 2bjhA1 THR 142 H -0.34 0.32 -0.51 -0.55 8.28 7.20 2bjhA1 THR 142 HA -0.52 -0.02 0.34 -0.75 4.39 3.44 2bjhA1 THR 142 HB 0.11 0.10 0.14 -0.04 4.32 4.63 2bjhA1 THR 142 HG23 0.36 -0.02 -0.14 -0.04 1.22 1.38 2bjhA1 ALA 143 H -0.04 0.88 -0.04 -0.55 8.40 8.66 2bjhA1 ALA 143 HA 0.17 0.01 0.27 -0.75 4.34 4.04 2bjhA1 ALA 143 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 2bjhA1 ALA 144 H 0.05 0.65 -0.21 -0.55 8.40 8.34 2bjhA1 ALA 144 HA 0.40 0.00 0.24 -0.75 4.34 4.23 2bjhA1 ALA 144 HB3 0.28 0.00 0.02 -0.04 1.41 1.67 2bjhA1 GLN 145 H 0.08 0.54 -0.20 -0.55 8.47 8.34 2bjhA1 GLN 145 HA 0.14 -0.03 0.32 -0.75 4.36 4.04 2bjhA1 GLN 145 HB2 0.05 0.01 0.08 -0.04 2.15 2.24 2bjhA1 GLN 145 HB3 0.23 0.08 0.09 -0.04 2.02 2.38 2bjhA1 GLN 145 HG2 0.52 -0.06 -0.09 -0.04 2.40 2.73 2bjhA1 GLN 145 HG3 0.22 0.01 -0.14 -0.04 2.39 2.45 2bjhA1 GLN 145 HE21 0.02 0.41 -0.17 -0.04 6.97 7.19 2bjhA1 GLN 145 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.69 2bjhA1 LEU 146 H 0.19 0.75 -0.07 -0.55 8.37 8.69 2bjhA1 LEU 146 HA 0.30 -0.06 0.38 -0.75 4.35 4.22 2bjhA1 LEU 146 HB2 0.19 0.14 0.08 -0.04 1.64 2.01 2bjhA1 LEU 146 HB3 0.24 -0.08 -0.02 -0.04 1.64 1.73 2bjhA1 LEU 146 HG 0.22 0.18 -0.02 -0.04 1.64 1.99 2bjhA1 LEU 146 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 2bjhA1 LEU 146 HD23 0.27 -0.03 -0.05 -0.04 0.89 1.04 2bjhA1 SER 147 H 0.19 0.68 -0.25 -0.55 8.46 8.54 2bjhA1 SER 147 HA 0.00 0.04 0.32 -0.75 4.49 4.09 2bjhA1 SER 147 HB2 0.19 0.19 0.06 -0.04 3.95 4.36 2bjhA1 SER 147 HB3 -0.14 -0.06 0.03 -0.04 3.93 3.72 2bjhA1 ALA 148 H 0.15 0.43 -0.46 -0.55 8.40 7.97 2bjhA1 ALA 148 HA 0.07 0.09 0.63 -0.75 4.34 4.38 2bjhA1 ALA 148 HB3 0.12 -0.02 0.08 -0.04 1.41 1.55 2bjhA1 THR 149 H 0.08 0.63 -0.09 -0.55 8.28 8.35 2bjhA1 THR 149 HA -0.12 0.13 0.99 -0.75 4.39 4.64 2bjhA1 THR 149 HB -0.14 0.04 0.16 -0.04 4.32 4.34 2bjhA1 THR 149 HG23 -0.82 -0.03 -0.14 -0.04 1.22 0.19 2bjhA1 TYR 150 H 0.21 0.47 0.18 -0.55 8.29 8.61 2bjhA1 TYR 150 HA 0.03 0.15 0.83 -0.75 4.56 4.81 2bjhA1 TYR 150 HB2 0.04 0.01 -0.11 -0.04 3.06 2.97 2bjhA1 TYR 150 HB3 0.04 -0.04 0.07 -0.04 2.98 3.01 2bjhA1 TYR 150 HD2 0.06 0.10 0.02 -0.04 7.15 7.29 2bjhA1 TYR 150 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.80 2bjhA1 ASP 151 H 0.14 0.07 0.15 -0.55 8.40 8.21 2bjhA1 ASP 151 HA 0.01 0.33 0.98 -0.75 4.63 5.19 2bjhA1 ASP 151 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 2bjhA1 ASP 151 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 2bjhA1 ASN 152 H 0.09 0.06 0.07 -0.55 8.53 8.20 2bjhA1 ASN 152 HA 0.03 0.22 0.73 -0.75 4.76 4.98 2bjhA1 ASN 152 HB2 0.06 -0.06 0.22 -0.04 2.88 3.06 2bjhA1 ASN 152 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 2bjhA1 ASN 152 HD21 0.11 0.27 -0.12 -0.04 7.03 7.25 2bjhA1 ASN 152 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.66 2bjhA1 VAL 153 H -0.02 0.44 -0.17 -0.55 8.24 7.94 2bjhA1 VAL 153 HA 0.09 0.34 1.07 -0.75 4.13 4.86 2bjhA1 VAL 153 HB -0.07 0.03 -0.01 -0.04 2.12 2.03 2bjhA1 VAL 153 HG13 0.20 -0.00 -0.12 -0.04 0.97 1.00 2bjhA1 VAL 153 HG23 0.09 -0.01 -0.41 -0.04 0.95 0.58 2bjhA1 ARG 154 H 0.15 0.75 0.50 -0.55 8.46 9.31 2bjhA1 ARG 154 HA 0.23 0.35 1.06 -0.75 4.34 5.23 2bjhA1 ARG 154 HB2 0.23 -0.13 0.06 -0.04 1.90 2.02 2bjhA1 ARG 154 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 2bjhA1 ARG 154 HG2 0.13 -0.00 -0.33 -0.04 1.67 1.43 2bjhA1 ARG 154 HG3 0.18 -0.07 -0.11 -0.04 1.67 1.63 2bjhA1 ARG 154 HD2 0.25 -0.03 0.03 -0.04 3.22 3.43 2bjhA1 ARG 154 HD3 0.16 0.13 0.00 -0.04 3.22 3.47 2bjhA1 LEU 155 H -0.02 0.74 0.46 -0.55 8.37 8.99 2bjhA1 LEU 155 HA 0.02 0.31 1.13 -0.75 4.35 5.05 2bjhA1 LEU 155 HB2 -0.40 0.04 -0.11 -0.04 1.64 1.13 2bjhA1 LEU 155 HB3 -0.60 -0.07 0.16 -0.04 1.64 1.08 2bjhA1 LEU 155 HG -0.22 -0.06 -0.28 -0.04 1.64 1.03 2bjhA1 LEU 155 HD13 -0.09 0.06 -0.25 -0.04 0.93 0.61 2bjhA1 LEU 155 HD23 -1.19 -0.02 -0.10 -0.04 0.89 -0.46 2bjhA1 TYR 156 H 0.18 0.66 0.34 -0.55 8.29 8.92 2bjhA1 TYR 156 HA 0.05 0.25 1.04 -0.75 4.56 5.15 2bjhA1 TYR 156 HB2 0.08 -0.04 0.18 -0.04 3.06 3.24 2bjhA1 TYR 156 HB3 -0.05 -0.01 0.05 -0.04 2.98 2.92 2bjhA1 TYR 156 HD2 -0.12 0.02 -0.11 -0.04 7.15 6.90 2bjhA1 TYR 156 HE2 -0.58 -0.00 -0.13 -0.04 6.85 6.09 2bjhA1 THR 157 H -0.08 0.55 0.34 -0.55 8.28 8.54 2bjhA1 THR 157 HA -0.00 0.31 1.23 -0.75 4.39 5.18 2bjhA1 THR 157 HB -0.01 -0.12 0.07 -0.04 4.32 4.23 2bjhA1 THR 157 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 2bjhA1 PHE 158 H 0.08 0.36 0.34 -0.55 8.34 8.56 2bjhA1 PHE 158 HA -0.11 0.35 1.03 -0.75 4.62 5.13 2bjhA1 PHE 158 HB2 -0.09 -0.07 0.11 -0.04 3.15 3.06 2bjhA1 PHE 158 HB3 -0.77 0.00 0.01 -0.04 3.06 2.26 2bjhA1 PHE 158 HD2 0.07 0.00 -0.16 -0.04 7.28 7.14 2bjhA1 PHE 158 HE2 0.17 -0.00 -0.21 -0.04 7.38 7.30 2bjhA1 PHE 158 HZ -0.06 0.02 -0.06 -0.04 7.32 7.18 2bjhA1 GLY 159 H 0.07 0.62 0.29 -0.55 8.43 8.86 2bjhA1 GLY 159 HA2 0.25 0.02 0.35 -0.51 4.01 4.12 2bjhA1 GLY 159 HA3 0.15 0.05 0.52 -0.51 4.01 4.22 2bjhA1 GLU 160 H 0.02 0.10 -0.20 -0.55 8.60 7.98 2bjhA1 GLU 160 HA -0.01 0.06 0.40 -0.75 4.29 3.98 2bjhA1 GLU 160 HB2 0.01 -0.13 -0.08 -0.04 2.09 1.85 2bjhA1 GLU 160 HB3 0.05 0.03 -0.04 -0.04 1.99 1.98 2bjhA1 GLU 160 HG2 0.04 0.32 -0.16 -0.04 2.34 2.50 2bjhA1 GLU 160 HG3 -0.02 -0.15 -0.44 -0.04 2.34 1.69 2bjhA1 PRO 161 HA 0.08 0.28 0.41 -0.51 4.44 4.70 2bjhA1 PRO 161 HB2 0.09 -0.02 -0.18 -0.04 2.28 2.14 2bjhA1 PRO 161 HB3 0.02 0.14 0.03 -0.04 2.02 2.17 2bjhA1 PRO 161 HG2 0.11 -0.05 -0.09 -0.04 2.03 1.96 2bjhA1 PRO 161 HG3 0.03 -0.00 -0.04 -0.04 2.03 1.98 2bjhA1 PRO 161 HD2 -0.09 0.03 0.03 -0.04 3.68 3.61 2bjhA1 PRO 161 HD3 -0.04 0.07 0.15 -0.04 3.65 3.79 2bjhA1 ARG 162 H -0.10 0.75 0.15 -0.55 8.46 8.72 2bjhA1 ARG 162 HA -0.25 -0.00 0.37 -0.75 4.34 3.69 2bjhA1 ARG 162 HB2 -0.18 0.04 -0.03 -0.04 1.90 1.68 2bjhA1 ARG 162 HB3 -0.09 -0.06 -0.13 -0.04 1.80 1.48 2bjhA1 ARG 162 HG2 -1.50 -0.03 -0.22 -0.04 1.67 -0.12 2bjhA1 ARG 162 HG3 -0.30 0.10 -0.32 -0.04 1.67 1.11 2bjhA1 ARG 162 HD2 -0.13 0.14 -0.34 -0.04 3.22 2.85 2bjhA1 ARG 162 HD3 -0.20 -0.13 -0.53 -0.04 3.22 2.33 2bjhA1 SER 163 H 0.15 0.17 0.19 -0.55 8.46 8.42 2bjhA1 SER 163 HA 0.18 0.06 0.39 -0.75 4.49 4.37 2bjhA1 SER 163 HB2 0.26 0.00 0.05 -0.04 3.95 4.22 2bjhA1 SER 163 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 2bjhA1 GLY 164 H 0.19 0.29 -0.17 -0.55 8.43 8.19 2bjhA1 GLY 164 HA2 -0.21 0.02 0.55 -0.51 4.01 3.86 2bjhA1 GLY 164 HA3 -0.24 0.01 0.45 -0.51 4.01 3.73 2bjhA1 ASN 165 H -0.13 0.37 0.33 -0.55 8.53 8.56 2bjhA1 ASN 165 HA -0.13 0.34 0.91 -0.75 4.76 5.13 2bjhA1 ASN 165 HB2 -0.09 -0.05 0.26 -0.04 2.88 2.96 2bjhA1 ASN 165 HB3 -0.23 0.12 0.11 -0.04 2.79 2.75 2bjhA1 ASN 165 HD21 -0.07 0.22 0.10 -0.04 7.03 7.24 2bjhA1 ASN 165 HD22 -0.12 0.08 0.05 -0.04 7.74 7.71 2bjhA1 GLN 166 H -0.03 0.33 0.12 -0.55 8.47 8.35 2bjhA1 GLN 166 HA 0.02 0.08 0.25 -0.75 4.36 3.96 2bjhA1 GLN 166 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 2bjhA1 GLN 166 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 2bjhA1 GLN 166 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 2bjhA1 GLN 166 HG3 0.01 -0.02 -0.23 -0.04 2.39 2.11 2bjhA1 GLN 166 HE21 -0.00 0.08 -0.08 -0.04 6.97 6.92 2bjhA1 GLN 166 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.52 2bjhA1 ALA 167 H 0.01 0.14 -0.21 -0.55 8.40 7.80 2bjhA1 ALA 167 HA 0.05 0.07 0.32 -0.75 4.34 4.03 2bjhA1 ALA 167 HB3 0.04 0.05 -0.06 -0.04 1.41 1.39 2bjhA1 PHE 168 H 0.15 0.07 -0.21 -0.55 8.34 7.80 2bjhA1 PHE 168 HA -0.01 0.03 0.33 -0.75 4.62 4.22 2bjhA1 PHE 168 HB2 -0.13 -0.12 0.11 -0.04 3.15 2.97 2bjhA1 PHE 168 HB3 -0.09 0.22 0.03 -0.04 3.06 3.18 2bjhA1 PHE 168 HD2 -0.15 0.00 -0.15 -0.04 7.28 6.94 2bjhA1 PHE 168 HE2 -0.28 -0.01 -0.15 -0.04 7.38 6.91 2bjhA1 PHE 168 HZ -0.32 0.00 -0.31 -0.04 7.32 6.65 2bjhA1 ALA 169 H 0.07 0.43 -0.40 -0.55 8.40 7.95 2bjhA1 ALA 169 HA -0.14 -0.05 0.27 -0.75 4.34 3.67 2bjhA1 ALA 169 HB3 0.02 0.05 -0.22 -0.04 1.41 1.22 2bjhA1 SER 170 H 0.02 0.55 -0.18 -0.55 8.46 8.31 2bjhA1 SER 170 HA 0.00 0.02 0.47 -0.75 4.49 4.22 2bjhA1 SER 170 HB2 0.05 0.13 0.15 -0.04 3.95 4.24 2bjhA1 SER 170 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 2bjhA1 TYR 171 H 0.13 0.52 -0.02 -0.55 8.29 8.37 2bjhA1 TYR 171 HA 0.00 0.04 0.38 -0.75 4.56 4.23 2bjhA1 TYR 171 HB2 0.04 0.01 0.10 -0.04 3.06 3.17 2bjhA1 TYR 171 HB3 -0.07 0.07 0.12 -0.04 2.98 3.06 2bjhA1 TYR 171 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 2bjhA1 TYR 171 HE2 0.08 0.10 -0.10 -0.04 6.85 6.89 2bjhA1 MET 172 H -0.06 0.50 -0.25 -0.55 8.47 8.12 2bjhA1 MET 172 HA 0.16 0.06 0.32 -0.75 4.52 4.31 2bjhA1 MET 172 HB2 -0.17 0.10 0.10 -0.04 2.15 2.13 2bjhA1 MET 172 HB3 -0.15 -0.08 -0.05 -0.04 2.03 1.71 2bjhA1 MET 172 HG2 -0.82 0.15 0.03 -0.04 2.63 1.95 2bjhA1 MET 172 HG3 -0.92 -0.09 -0.10 -0.04 2.56 1.42 2bjhA1 MET 172 HE3 -0.76 -0.00 -0.06 -0.04 2.10 1.23 2bjhA1 ASN 173 H -0.00 0.53 -0.21 -0.55 8.53 8.30 2bjhA1 ASN 173 HA 0.06 -0.08 0.42 -0.75 4.76 4.40 2bjhA1 ASN 173 HB2 -0.01 0.13 0.21 -0.04 2.88 3.17 2bjhA1 ASN 173 HB3 -0.01 -0.10 -0.03 -0.04 2.79 2.60 2bjhA1 ASN 173 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 2bjhA1 ASN 173 HD22 -0.01 -0.07 -0.12 -0.04 7.74 7.50 2bjhA1 ASP 174 H -0.05 0.71 -0.06 -0.55 8.40 8.45 2bjhA1 ASP 174 HA -0.05 -0.04 0.53 -0.75 4.63 4.31 2bjhA1 ASP 174 HB2 -0.06 -0.06 0.09 -0.04 2.71 2.64 2bjhA1 ASP 174 HB3 -0.15 0.12 0.15 -0.04 2.70 2.78 2bjhA1 ALA 175 H -0.17 0.67 -0.03 -0.55 8.40 8.32 2bjhA1 ALA 175 HA -0.29 0.06 0.45 -0.75 4.34 3.81 2bjhA1 ALA 175 HB3 -0.35 -0.01 0.06 -0.04 1.41 1.07 2bjhA1 PHE 176 H 0.19 0.47 -0.22 -0.55 8.34 8.23 2bjhA1 PHE 176 HA -0.05 0.34 0.95 -0.75 4.62 5.11 2bjhA1 PHE 176 HB2 0.02 0.01 0.09 -0.04 3.15 3.23 2bjhA1 PHE 176 HB3 -0.02 -0.24 0.05 -0.04 3.06 2.80 2bjhA1 PHE 176 HD2 -0.08 0.21 -0.02 -0.04 7.28 7.34 2bjhA1 PHE 176 HE2 -0.07 -0.04 -0.28 -0.04 7.38 6.96 2bjhA1 PHE 176 HZ -0.06 -0.05 -0.42 -0.04 7.32 6.76 2bjhA1 GLN 177 H -0.03 0.36 -0.38 -0.55 8.47 7.88 2bjhA1 GLN 177 HA -0.02 -0.01 0.36 -0.75 4.36 3.93 2bjhA1 GLN 177 HB2 -0.01 0.30 -0.05 -0.04 2.15 2.35 2bjhA1 GLN 177 HB3 -0.02 -0.15 0.13 -0.04 2.02 1.94 2bjhA1 GLN 177 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.33 2bjhA1 GLN 177 HG3 -0.05 0.07 -0.18 -0.04 2.39 2.18 2bjhA1 GLN 177 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 2bjhA1 GLN 177 HE22 -0.04 0.08 -0.00 -0.04 7.69 7.69 2bjhA1 VAL 178 H 0.02 0.70 -0.00 -0.55 8.24 8.40 2bjhA1 VAL 178 HA -0.06 0.12 0.46 -0.75 4.13 3.90 2bjhA1 VAL 178 HB -0.01 -0.00 0.14 -0.04 2.12 2.21 2bjhA1 VAL 178 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 2bjhA1 VAL 178 HG23 0.01 -0.03 0.05 -0.04 0.95 0.94 2bjhA1 SER 179 H -0.02 0.12 -0.34 -0.55 8.46 7.67 2bjhA1 SER 179 HA -0.03 0.01 0.27 -0.75 4.49 3.99 2bjhA1 SER 179 HB2 -0.02 0.03 -0.07 -0.04 3.95 3.85 2bjhA1 SER 179 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2bjhA1 SER 180 H -0.03 0.34 -0.52 -0.55 8.46 7.71 2bjhA1 SER 180 HA -0.02 0.21 0.84 -0.75 4.49 4.78 2bjhA1 SER 180 HB2 -0.01 0.05 -0.12 -0.04 3.95 3.83 2bjhA1 SER 180 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.91 2bjhA1 PRO 181 HA -0.02 0.15 0.63 -0.51 4.44 4.69 2bjhA1 PRO 181 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 2bjhA1 PRO 181 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2bjhA1 PRO 181 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2bjhA1 PRO 181 HG3 -0.05 0.09 -0.02 -0.04 2.03 2.01 2bjhA1 PRO 181 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2bjhA1 PRO 181 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 2bjhA1 GLU 182 H 0.02 0.14 -0.04 -0.55 8.60 8.17 2bjhA1 GLU 182 HA 0.08 0.10 0.47 -0.75 4.29 4.18 2bjhA1 GLU 182 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2bjhA1 GLU 182 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2bjhA1 GLU 182 HG2 0.05 0.05 0.18 -0.04 2.34 2.58 2bjhA1 GLU 182 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 2bjhA1 THR 183 H 0.01 0.05 -0.74 -0.55 8.28 7.05 2bjhA1 THR 183 HA 0.03 0.19 0.86 -0.75 4.39 4.72 2bjhA1 THR 183 HB 0.00 0.02 0.11 -0.04 4.32 4.41 2bjhA1 THR 183 HG23 0.01 -0.04 -0.18 -0.04 1.22 0.97 2bjhA1 THR 184 H -0.03 -0.02 -0.10 -0.55 8.28 7.58 2bjhA1 THR 184 HA -0.08 0.28 0.37 -0.75 4.39 4.20 2bjhA1 THR 184 HB -0.43 -0.03 0.08 -0.04 4.32 3.90 2bjhA1 THR 184 HG23 -0.30 -0.25 0.11 -0.04 1.22 0.74 2bjhA1 GLN 185 H -0.02 0.57 0.35 -0.55 8.47 8.83 2bjhA1 GLN 185 HA 0.08 0.12 0.84 -0.75 4.36 4.64 2bjhA1 GLN 185 HB2 0.23 -0.02 0.19 -0.04 2.15 2.51 2bjhA1 GLN 185 HB3 0.15 0.02 0.26 -0.04 2.02 2.42 2bjhA1 GLN 185 HG2 0.06 0.00 -0.16 -0.04 2.40 2.26 2bjhA1 GLN 185 HG3 0.02 0.15 -0.07 -0.04 2.39 2.46 2bjhA1 GLN 185 HE21 -0.01 0.01 0.05 -0.04 6.97 6.99 2bjhA1 GLN 185 HE22 0.05 -0.08 -0.02 -0.04 7.69 7.60 2bjhA1 TYR 186 H -0.25 0.11 0.05 -0.55 8.29 7.65 2bjhA1 TYR 186 HA -0.29 0.21 1.02 -0.75 4.56 4.75 2bjhA1 TYR 186 HB2 -0.49 0.10 -0.01 -0.04 3.06 2.61 2bjhA1 TYR 186 HB3 -0.22 -0.08 0.20 -0.04 2.98 2.84 2bjhA1 TYR 186 HD2 -0.26 0.09 -0.18 -0.04 7.15 6.75 2bjhA1 TYR 186 HE2 -0.18 -0.07 -0.27 -0.04 6.85 6.28 2bjhA1 PHE 187 H 0.18 0.85 0.29 -0.55 8.34 9.11 2bjhA1 PHE 187 HA 0.07 0.25 1.00 -0.75 4.62 5.19 2bjhA1 PHE 187 HB2 -0.15 -0.05 0.26 -0.04 3.15 3.17 2bjhA1 PHE 187 HB3 -0.24 -0.03 0.03 -0.04 3.06 2.78 2bjhA1 PHE 187 HD2 -0.76 0.10 -0.07 -0.04 7.28 6.51 2bjhA1 PHE 187 HE2 -0.13 0.01 -0.08 -0.04 7.38 7.13 2bjhA1 PHE 187 HZ 0.02 0.10 -0.04 -0.04 7.32 7.36 2bjhA1 ARG 188 H -0.06 0.61 0.13 -0.55 8.46 8.59 2bjhA1 ARG 188 HA -0.04 0.02 0.78 -0.75 4.34 4.35 2bjhA1 ARG 188 HB2 -0.49 0.02 -0.11 -0.04 1.90 1.28 2bjhA1 ARG 188 HB3 -0.23 0.03 -0.03 -0.04 1.80 1.54 2bjhA1 ARG 188 HG2 -0.14 -0.07 -0.21 -0.04 1.67 1.20 2bjhA1 ARG 188 HG3 -0.06 -0.08 -0.09 -0.04 1.67 1.40 2bjhA1 ARG 188 HD2 -0.28 0.01 -0.10 -0.04 3.22 2.81 2bjhA1 ARG 188 HD3 -0.12 0.04 -0.07 -0.04 3.22 3.02 2bjhA1 VAL 189 H -0.16 0.53 0.26 -0.55 8.24 8.32 2bjhA1 VAL 189 HA 0.29 0.22 0.88 -0.75 4.13 4.76 2bjhA1 VAL 189 HB -0.34 0.12 0.31 -0.04 2.12 2.17 2bjhA1 VAL 189 HG13 0.72 -0.02 -0.03 -0.04 0.97 1.60 2bjhA1 VAL 189 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 2bjhA1 THR 190 H 0.37 0.87 0.53 -0.55 8.28 9.50 2bjhA1 THR 190 HA 0.50 0.06 0.96 -0.75 4.39 5.15 2bjhA1 THR 190 HB 0.25 -0.00 0.05 -0.04 4.32 4.58 2bjhA1 THR 190 HG23 0.04 0.02 -0.22 -0.04 1.22 1.03 2bjhA1 HIS 191 H 0.31 0.18 0.17 -0.55 8.41 8.53 2bjhA1 HIS 191 HA -0.08 0.34 1.11 -0.75 4.63 5.24 2bjhA1 HIS 191 HB2 -0.94 -0.01 -0.03 -0.04 3.26 2.24 2bjhA1 HIS 191 HB3 -0.98 0.00 0.03 -0.04 3.20 2.21 2bjhA1 HIS 191 HD2 -0.26 0.22 0.07 -0.04 6.97 6.96 2bjhA1 HIS 191 HE1 -0.08 -0.06 0.01 -0.04 7.75 7.59 2bjhA1 SER 192 H -0.22 0.68 0.34 -0.55 8.46 8.71 2bjhA1 SER 192 HA -0.09 0.07 0.39 -0.75 4.49 4.11 2bjhA1 SER 192 HB2 -0.66 -0.00 -0.13 -0.04 3.95 3.12 2bjhA1 SER 192 HB3 -0.18 -0.08 0.24 -0.04 3.93 3.87 2bjhA1 ASN 193 H -0.06 0.05 0.13 -0.55 8.53 8.11 2bjhA1 ASN 193 HA 0.09 0.25 0.76 -0.75 4.76 5.10 2bjhA1 ASN 193 HB2 0.03 0.06 0.03 -0.04 2.88 2.97 2bjhA1 ASN 193 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 2bjhA1 ASN 193 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 2bjhA1 ASN 193 HD22 0.02 0.15 -0.01 -0.04 7.74 7.86 2bjhA1 ASP 194 H 0.07 0.68 -0.24 -0.55 8.40 8.37 2bjhA1 ASP 194 HA 0.14 -0.22 0.38 -0.75 4.63 4.18 2bjhA1 ASP 194 HB2 0.21 0.19 0.09 -0.04 2.71 3.15 2bjhA1 ASP 194 HB3 0.21 -0.00 0.07 -0.04 2.70 2.94 2bjhA1 GLY 195 H 0.09 0.04 0.19 -0.55 8.43 8.20 2bjhA1 GLY 195 HA2 0.03 0.23 0.07 -0.51 4.01 3.82 2bjhA1 GLY 195 HA3 0.03 0.16 -0.14 -0.51 4.01 3.55 2bjhA1 ILE 196 H 0.00 -0.02 -0.15 -0.55 8.25 7.53 2bjhA1 ILE 196 HA -0.05 0.06 0.31 -0.75 4.18 3.75 2bjhA1 ILE 196 HB -0.04 0.05 0.00 -0.04 1.89 1.86 2bjhA1 ILE 196 HG12 -0.62 -0.10 -0.02 -0.04 1.49 0.71 2bjhA1 ILE 196 HG13 -1.06 0.01 0.00 -0.04 1.21 0.12 2bjhA1 ILE 196 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.72 2bjhA1 ILE 196 HD13 -0.14 -0.01 -0.22 -0.04 0.88 0.47 2bjhA1 PRO 197 HA 0.17 0.31 0.36 -0.51 4.44 4.78 2bjhA1 PRO 197 HB2 0.00 -0.00 -0.09 -0.04 2.28 2.15 2bjhA1 PRO 197 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 2bjhA1 PRO 197 HG2 0.07 0.26 -0.24 -0.04 2.03 2.08 2bjhA1 PRO 197 HG3 0.13 -0.12 -0.07 -0.04 2.03 1.93 2bjhA1 PRO 197 HD2 0.12 -0.16 -0.44 -0.04 3.68 3.16 2bjhA1 PRO 197 HD3 0.16 0.02 -0.15 -0.04 3.65 3.65 2bjhA1 ASN 198 H 0.03 0.26 -1.06 -0.55 8.53 7.21 2bjhA1 ASN 198 HA 0.03 0.14 0.73 -0.75 4.76 4.90 2bjhA1 ASN 198 HB2 0.00 0.19 -0.00 -0.04 2.88 3.03 2bjhA1 ASN 198 HB3 -0.01 -0.08 0.13 -0.04 2.79 2.78 2bjhA1 ASN 198 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.83 2bjhA1 ASN 198 HD22 0.01 0.09 -0.10 -0.04 7.74 7.69 2bjhA1 LEU 199 H -0.03 0.56 -0.16 -0.55 8.37 8.20 2bjhA1 LEU 199 HA -0.21 0.05 0.79 -0.75 4.35 4.22 2bjhA1 LEU 199 HB2 -0.06 0.04 0.13 -0.04 1.64 1.71 2bjhA1 LEU 199 HB3 -0.22 0.00 0.02 -0.04 1.64 1.41 2bjhA1 LEU 199 HG 0.05 -0.09 -0.02 -0.04 1.64 1.53 2bjhA1 LEU 199 HD13 -0.01 0.04 0.04 -0.04 0.93 0.96 2bjhA1 LEU 199 HD23 -0.01 -0.05 -0.30 -0.04 0.89 0.49 2bjhA1 PRO 200 HA -0.61 0.06 0.39 -0.51 4.44 3.77 2bjhA1 PRO 200 HB2 -0.83 0.07 0.07 -0.04 2.28 1.55 2bjhA1 PRO 200 HB3 -2.24 -0.01 0.11 -0.04 2.02 -0.16 2bjhA1 PRO 200 HG2 -2.35 0.03 -0.02 -0.04 2.03 -0.36 2bjhA1 PRO 200 HG3 -1.76 0.02 0.03 -0.04 2.03 0.29 2bjhA1 PRO 200 HD2 -0.48 0.32 0.50 -0.04 3.68 3.98 2bjhA1 PRO 200 HD3 -0.55 0.04 -0.18 -0.04 3.65 2.93 2bjhA1 PRO 201 HA -0.07 0.16 0.52 -0.51 4.44 4.54 2bjhA1 PRO 201 HB2 -0.01 -0.13 0.08 -0.04 2.28 2.18 2bjhA1 PRO 201 HB3 -0.02 0.11 0.17 -0.04 2.02 2.24 2bjhA1 PRO 201 HG2 -0.00 -0.04 0.14 -0.04 2.03 2.09 2bjhA1 PRO 201 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 2bjhA1 PRO 201 HD2 -0.22 0.10 0.23 -0.04 3.68 3.75 2bjhA1 PRO 201 HD3 -0.06 0.15 0.22 -0.04 3.65 3.92 2bjhA1 ALA 202 H -0.03 0.21 0.19 -0.55 8.40 8.23 2bjhA1 ALA 202 HA 0.03 0.30 0.43 -0.75 4.34 4.34 2bjhA1 ALA 202 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2bjhA1 ASP 203 H 0.00 0.04 -0.26 -0.55 8.40 7.64 2bjhA1 ASP 203 HA 0.01 0.09 0.38 -0.75 4.63 4.35 2bjhA1 ASP 203 HB2 0.01 -0.00 -0.01 -0.04 2.71 2.67 2bjhA1 ASP 203 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 2bjhA1 GLU 204 H 0.05 0.33 -0.42 -0.55 8.60 8.02 2bjhA1 GLU 204 HA 0.05 0.07 0.46 -0.75 4.29 4.12 2bjhA1 GLU 204 HB2 0.07 -0.09 0.10 -0.04 2.09 2.13 2bjhA1 GLU 204 HB3 0.24 0.09 0.00 -0.04 1.99 2.28 2bjhA1 GLU 204 HG2 0.14 0.01 0.18 -0.04 2.34 2.62 2bjhA1 GLU 204 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 2bjhA1 GLY 205 H 0.04 0.49 -0.66 -0.55 8.43 7.74 2bjhA1 GLY 205 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 2bjhA1 GLY 205 HA3 -0.08 0.10 0.72 -0.51 4.01 4.24 2bjhA1 TYR 206 H 0.20 0.14 -0.16 -0.55 8.29 7.92 2bjhA1 TYR 206 HA -0.06 0.17 0.55 -0.75 4.56 4.47 2bjhA1 TYR 206 HB2 -0.12 0.05 -0.29 -0.04 3.06 2.65 2bjhA1 TYR 206 HB3 -0.14 0.00 -0.11 -0.04 2.98 2.70 2bjhA1 TYR 206 HD2 -0.08 0.04 -0.25 -0.04 7.15 6.82 2bjhA1 TYR 206 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.60 2bjhA1 ALA 207 H 0.04 0.72 0.29 -0.55 8.40 8.91 2bjhA1 ALA 207 HA -0.06 0.08 0.52 -0.75 4.34 4.14 2bjhA1 ALA 207 HB3 0.00 0.01 -0.17 -0.04 1.41 1.21 2bjhA1 HIS 208 H 0.04 0.16 0.11 -0.55 8.41 8.18 2bjhA1 HIS 208 HA 0.04 0.07 0.82 -0.75 4.63 4.81 2bjhA1 HIS 208 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.23 2bjhA1 HIS 208 HB3 -0.05 0.20 -0.05 -0.04 3.20 3.25 2bjhA1 HIS 208 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.80 2bjhA1 HIS 208 HE1 0.01 0.16 -0.48 -0.04 7.75 7.40 2bjhA1 GLY 209 H 0.15 0.07 0.11 -0.55 8.43 8.22 2bjhA1 GLY 209 HA2 -0.01 0.22 0.82 -0.51 4.01 4.52 2bjhA1 GLY 209 HA3 0.06 -0.02 0.31 -0.51 4.01 3.85 2bjhA1 GLY 210 H -0.09 0.06 0.04 -0.55 8.43 7.90 2bjhA1 GLY 210 HA2 -0.42 0.02 0.36 -0.51 4.01 3.46 2bjhA1 GLY 210 HA3 -1.55 0.04 0.27 -0.51 4.01 2.25 2bjhA1 VAL 211 H -0.33 0.33 0.28 -0.55 8.24 7.96 2bjhA1 VAL 211 HA -0.20 0.17 0.87 -0.75 4.13 4.22 2bjhA1 VAL 211 HB -0.18 0.02 0.07 -0.04 2.12 1.99 2bjhA1 VAL 211 HG13 -0.15 0.02 0.09 -0.04 0.97 0.89 2bjhA1 VAL 211 HG23 -0.25 0.00 -0.10 -0.04 0.95 0.56 2bjhA1 GLU 212 H -0.19 0.52 0.32 -0.55 8.60 8.71 2bjhA1 GLU 212 HA -0.07 0.23 0.73 -0.75 4.29 4.43 2bjhA1 GLU 212 HB2 -0.15 0.09 0.11 -0.04 2.09 2.10 2bjhA1 GLU 212 HB3 -0.11 -0.11 0.17 -0.04 1.99 1.90 2bjhA1 GLU 212 HG2 0.05 -0.07 -0.19 -0.04 2.34 2.09 2bjhA1 GLU 212 HG3 -0.09 0.08 -0.01 -0.04 2.34 2.28 2bjhA1 TYR 213 H 0.23 0.74 0.29 -0.55 8.29 8.99 2bjhA1 TYR 213 HA 0.23 0.40 1.00 -0.75 4.56 5.44 2bjhA1 TYR 213 HB2 0.20 -0.06 0.05 -0.04 3.06 3.21 2bjhA1 TYR 213 HB3 0.27 -0.04 0.01 -0.04 2.98 3.18 2bjhA1 TYR 213 HD2 0.17 -0.01 -0.12 -0.04 7.15 7.15 2bjhA1 TYR 213 HE2 0.08 0.01 -0.04 -0.04 6.85 6.85 2bjhA1 TRP 214 H 0.45 0.51 0.15 -0.55 7.97 8.53 2bjhA1 TRP 214 HA 0.13 0.13 0.79 -0.75 4.62 4.92 2bjhA1 TRP 214 HB2 0.03 -0.04 0.02 -0.04 3.23 3.20 2bjhA1 TRP 214 HB3 0.12 -0.02 0.17 -0.04 3.23 3.46 2bjhA1 TRP 214 HD1 0.02 -0.03 -0.33 -0.04 7.22 6.84 2bjhA1 TRP 214 HE1 -0.08 0.57 -0.08 -0.04 10.20 10.57 2bjhA1 TRP 214 HE3 -0.58 0.00 -0.03 -0.04 7.59 6.95 2bjhA1 TRP 214 HZ2 -0.13 0.05 -0.20 -0.04 7.44 7.13 2bjhA1 TRP 214 HZ3 -0.86 0.04 -0.06 -0.04 7.13 6.22 2bjhA1 TRP 214 HH2 -0.25 0.06 -0.11 -0.04 7.19 6.86 2bjhA1 SER 215 H 0.19 0.98 0.53 -0.55 8.46 9.62 2bjhA1 SER 215 HA 0.07 0.20 0.88 -0.75 4.49 4.88 2bjhA1 SER 215 HB2 -0.24 0.02 0.13 -0.04 3.95 3.83 2bjhA1 SER 215 HB3 -0.26 -0.00 0.32 -0.04 3.93 3.94 2bjhA1 VAL 216 H -0.08 0.76 0.41 -0.55 8.24 8.78 2bjhA1 VAL 216 HA -0.37 -0.05 0.88 -0.75 4.13 3.84 2bjhA1 VAL 216 HB -0.14 0.11 0.06 -0.04 2.12 2.12 2bjhA1 VAL 216 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 2bjhA1 VAL 216 HG23 -1.58 -0.02 -0.13 -0.04 0.95 -0.82 2bjhA1 ASP 217 H -0.09 0.08 0.15 -0.55 8.40 7.99 2bjhA1 ASP 217 HA 0.04 -0.07 0.58 -0.75 4.63 4.42 2bjhA1 ASP 217 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2bjhA1 ASP 217 HB3 0.02 0.06 0.00 -0.04 2.70 2.75 2bjhA1 PRO 218 HA -0.09 -0.09 0.43 -0.51 4.44 4.18 2bjhA1 PRO 218 HB2 -0.15 0.06 0.05 -0.04 2.28 2.20 2bjhA1 PRO 218 HB3 -0.20 0.02 0.07 -0.04 2.02 1.86 2bjhA1 PRO 218 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 2bjhA1 PRO 218 HG3 -0.06 -0.00 0.01 -0.04 2.03 1.93 2bjhA1 PRO 218 HD2 -0.06 0.06 0.26 -0.04 3.68 3.91 2bjhA1 PRO 218 HD3 -0.04 0.17 0.31 -0.04 3.65 4.04 2bjhA1 TYR 219 H -0.07 -0.02 0.12 -0.55 8.29 7.77 2bjhA1 TYR 219 HA 0.03 0.30 0.49 -0.75 4.56 4.63 2bjhA1 TYR 219 HB2 0.16 0.01 0.02 -0.04 3.06 3.21 2bjhA1 TYR 219 HB3 -0.10 -0.04 0.04 -0.04 2.98 2.84 2bjhA1 TYR 219 HD2 0.14 0.01 -0.16 -0.04 7.15 7.10 2bjhA1 TYR 219 HE2 0.07 0.04 -0.11 -0.04 6.85 6.82 2bjhA1 SER 220 H 0.27 0.40 0.22 -0.55 8.46 8.81 2bjhA1 SER 220 HA -0.20 0.08 0.35 -0.75 4.49 3.96 2bjhA1 SER 220 HB2 -0.20 -0.09 0.16 -0.04 3.95 3.79 2bjhA1 SER 220 HB3 -0.10 0.33 0.02 -0.04 3.93 4.13 2bjhA1 ALA 221 H -0.73 0.19 0.14 -0.55 8.40 7.45 2bjhA1 ALA 221 HA 0.11 0.09 0.43 -0.75 4.34 4.21 2bjhA1 ALA 221 HB3 -0.16 0.08 0.08 -0.04 1.41 1.36 2bjhA1 GLN 222 H -0.13 0.06 -0.14 -0.55 8.47 7.72 2bjhA1 GLN 222 HA -0.08 0.09 0.48 -0.75 4.36 4.09 2bjhA1 GLN 222 HB2 -0.08 0.01 -0.00 -0.04 2.15 2.03 2bjhA1 GLN 222 HB3 -0.08 0.06 0.03 -0.04 2.02 1.99 2bjhA1 GLN 222 HG2 -0.06 0.05 0.01 -0.04 2.40 2.35 2bjhA1 GLN 222 HG3 -0.06 0.05 0.01 -0.04 2.39 2.35 2bjhA1 GLN 222 HE21 -0.11 -0.03 0.03 -0.04 6.97 6.82 2bjhA1 GLN 222 HE22 -0.07 0.09 -0.03 -0.04 7.69 7.64 2bjhA1 ASN 223 H -0.04 0.09 -0.48 -0.55 8.53 7.55 2bjhA1 ASN 223 HA -0.14 0.18 0.80 -0.75 4.76 4.84 2bjhA1 ASN 223 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.95 2bjhA1 ASN 223 HB3 -0.01 0.02 0.17 -0.04 2.79 2.94 2bjhA1 ASN 223 HD21 -0.05 -0.10 -0.08 -0.04 7.03 6.76 2bjhA1 ASN 223 HD22 -0.05 0.86 0.05 -0.04 7.74 8.56 2bjhA1 THR 224 H -0.09 0.29 -0.48 -0.55 8.28 7.45 2bjhA1 THR 224 HA 0.21 0.27 0.99 -0.75 4.39 5.10 2bjhA1 THR 224 HB 0.24 0.04 0.13 -0.04 4.32 4.68 2bjhA1 THR 224 HG23 0.42 -0.00 -0.26 -0.04 1.22 1.34 2bjhA1 PHE 225 H 0.62 0.49 0.24 -0.55 8.34 9.14 2bjhA1 PHE 225 HA 0.12 0.26 0.89 -0.75 4.62 5.13 2bjhA1 PHE 225 HB2 0.46 -0.10 0.06 -0.04 3.15 3.52 2bjhA1 PHE 225 HB3 0.21 0.02 -0.08 -0.04 3.06 3.17 2bjhA1 PHE 225 HD2 0.04 0.10 -0.09 -0.04 7.28 7.28 2bjhA1 PHE 225 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 2bjhA1 PHE 225 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 2bjhA1 VAL 226 H 0.15 0.63 0.35 -0.55 8.24 8.81 2bjhA1 VAL 226 HA -0.25 0.28 0.96 -0.75 4.13 4.37 2bjhA1 VAL 226 HB -0.00 -0.07 0.25 -0.04 2.12 2.26 2bjhA1 VAL 226 HG13 -0.23 -0.00 -0.11 -0.04 0.97 0.59 2bjhA1 VAL 226 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 2bjhA1 CYS 227 H -0.11 0.74 0.24 -0.55 8.50 8.82 2bjhA1 CYS 227 HA -0.02 0.42 1.01 -0.75 4.58 5.24 2bjhA1 CYS 227 HB2 -0.09 -0.09 0.13 -0.04 2.97 2.87 2bjhA1 CYS 227 HB3 -0.10 0.07 0.02 -0.04 2.97 2.92 2bjhA1 THR 228 H -0.05 0.52 0.21 -0.55 8.28 8.42 2bjhA1 THR 228 HA -0.09 0.16 0.96 -0.75 4.39 4.67 2bjhA1 THR 228 HB -0.06 0.01 0.02 -0.04 4.32 4.25 2bjhA1 THR 228 HG23 -0.09 -0.01 -0.22 -0.04 1.22 0.85 2bjhA1 GLY 229 H -0.06 0.16 0.14 -0.55 8.43 8.12 2bjhA1 GLY 229 HA2 -0.04 0.02 0.31 -0.51 4.01 3.80 2bjhA1 GLY 229 HA3 -0.04 0.16 0.81 -0.51 4.01 4.43 2bjhA1 ASP 230 H -0.03 0.14 0.06 -0.55 8.40 8.02 2bjhA1 ASP 230 HA -0.03 0.25 0.87 -0.75 4.63 4.96 2bjhA1 ASP 230 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 2bjhA1 ASP 230 HB3 -0.02 -0.01 0.23 -0.04 2.70 2.86 2bjhA1 GLU 231 H -0.05 0.27 -0.19 -0.55 8.60 8.09 2bjhA1 GLU 231 HA -0.04 0.17 0.97 -0.75 4.29 4.64 2bjhA1 GLU 231 HB2 -0.04 0.06 -0.03 -0.04 2.09 2.04 2bjhA1 GLU 231 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.84 2bjhA1 GLU 231 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 2bjhA1 GLU 231 HG3 -0.06 0.00 -0.09 -0.04 2.34 2.15 2bjhA1 VAL 232 H -0.05 0.13 0.05 -0.55 8.24 7.82 2bjhA1 VAL 232 HA -0.08 -0.01 0.28 -0.75 4.13 3.57 2bjhA1 VAL 232 HB -0.05 -0.03 0.14 -0.04 2.12 2.14 2bjhA1 VAL 232 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.66 2bjhA1 VAL 232 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 2bjhA1 GLN 233 H -0.17 0.14 0.16 -0.55 8.47 8.05 2bjhA1 GLN 233 HA -0.20 0.14 0.54 -0.75 4.36 4.09 2bjhA1 GLN 233 HB2 -0.18 -0.17 0.09 -0.04 2.15 1.84 2bjhA1 GLN 233 HB3 -0.11 0.13 -0.30 -0.04 2.02 1.69 2bjhA1 GLN 233 HG2 -0.15 0.11 -0.04 -0.04 2.40 2.28 2bjhA1 GLN 233 HG3 -0.22 -0.16 -0.29 -0.04 2.39 1.68 2bjhA1 GLN 233 HE21 -0.07 0.29 0.05 -0.04 6.97 7.20 2bjhA1 GLN 233 HE22 -0.10 -0.13 -0.21 -0.04 7.69 7.21 2bjhA1 CYS 234 H -0.48 0.17 0.05 -0.55 8.50 7.69 2bjhA1 CYS 234 HA -2.35 0.07 0.25 -0.75 4.58 1.79 2bjhA1 CYS 234 HB2 -0.59 0.06 -0.15 -0.04 2.97 2.24 2bjhA1 CYS 234 HB3 -1.17 -0.08 0.12 -0.04 2.97 1.80 2bjhA1 CYS 235 H -1.41 0.09 0.10 -0.55 8.50 6.73 2bjhA1 CYS 235 HA -0.44 0.19 0.39 -0.75 4.58 3.96 2bjhA1 CYS 235 HB2 -0.12 -0.06 0.00 -0.04 2.97 2.74 2bjhA1 CYS 235 HB3 -0.25 -0.01 0.06 -0.04 2.97 2.73 2bjhA1 GLU 236 H -0.33 0.11 -0.09 -0.55 8.60 7.75 2bjhA1 GLU 236 HA -0.09 0.06 0.27 -0.75 4.29 3.79 2bjhA1 GLU 236 HB2 -0.09 -0.00 0.04 -0.04 2.09 2.00 2bjhA1 GLU 236 HB3 -0.15 0.04 0.04 -0.04 1.99 1.87 2bjhA1 GLU 236 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.15 2bjhA1 GLU 236 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 2bjhA1 ALA 237 H -0.32 0.48 -0.83 -0.55 8.40 7.19 2bjhA1 ALA 237 HA -0.10 0.16 0.80 -0.75 4.34 4.45 2bjhA1 ALA 237 HB3 -0.17 -0.03 -0.29 -0.04 1.41 0.87 2bjhA1 GLN 238 H -0.13 0.53 -0.11 -0.55 8.47 8.22 2bjhA1 GLN 238 HA -0.01 0.15 0.65 -0.75 4.36 4.39 2bjhA1 GLN 238 HB2 0.03 0.00 0.10 -0.04 2.15 2.24 2bjhA1 GLN 238 HB3 0.07 -0.09 0.06 -0.04 2.02 2.01 2bjhA1 GLN 238 HG2 -0.16 0.23 -0.05 -0.04 2.40 2.38 2bjhA1 GLN 238 HG3 0.38 -0.04 -0.19 -0.04 2.39 2.49 2bjhA1 GLN 238 HE21 0.01 -0.04 -0.18 -0.04 6.97 6.72 2bjhA1 GLN 238 HE22 -0.38 0.33 -0.25 -0.04 7.69 7.35 2bjhA1 GLY 239 H -0.04 0.18 -0.27 -0.55 8.43 7.75 2bjhA1 GLY 239 HA2 -0.01 0.05 0.23 -0.51 4.01 3.76 2bjhA1 GLY 239 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2bjhA1 GLY 240 H 0.00 0.01 -0.28 -0.55 8.43 7.61 2bjhA1 GLY 240 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 2bjhA1 GLY 240 HA3 0.03 0.32 0.03 -0.51 4.01 3.87 2bjhA1 GLN 241 H 0.03 0.13 0.19 -0.55 8.47 8.27 2bjhA1 GLN 241 HA 0.01 0.20 0.90 -0.75 4.36 4.72 2bjhA1 GLN 241 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.08 2bjhA1 GLN 241 HB3 0.01 0.16 -0.11 -0.04 2.02 2.05 2bjhA1 GLN 241 HG2 0.02 -0.02 0.11 -0.04 2.40 2.46 2bjhA1 GLN 241 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.30 2bjhA1 GLN 241 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2bjhA1 GLN 241 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2bjhA1 GLY 242 H 0.02 0.21 0.04 -0.55 8.43 8.15 2bjhA1 GLY 242 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 2bjhA1 GLY 242 HA3 0.02 0.05 0.29 -0.51 4.01 3.87 2bjhA1 VAL 243 H 0.03 0.15 0.14 -0.55 8.24 8.00 2bjhA1 VAL 243 HA 0.00 -0.03 0.65 -0.75 4.13 4.00 2bjhA1 VAL 243 HB 0.08 0.03 0.20 -0.04 2.12 2.40 2bjhA1 VAL 243 HG13 0.28 0.00 -0.10 -0.04 0.97 1.11 2bjhA1 VAL 243 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2bjhA1 ASN 244 H 0.16 0.00 0.28 -0.55 8.53 8.43 2bjhA1 ASN 244 HA 0.09 0.28 0.88 -0.75 4.76 5.26 2bjhA1 ASN 244 HB2 0.06 -0.10 0.20 -0.04 2.88 2.99 2bjhA1 ASN 244 HB3 0.06 0.24 -0.05 -0.04 2.79 3.00 2bjhA1 ASN 244 HD21 0.06 0.38 0.09 -0.04 7.03 7.52 2bjhA1 ASN 244 HD22 0.05 0.06 0.09 -0.04 7.74 7.90 2bjhA1 ASP 245 H 0.07 0.23 0.15 -0.55 8.40 8.29 2bjhA1 ASP 245 HA 0.09 0.10 0.36 -0.75 4.63 4.42 2bjhA1 ASP 245 HB2 0.05 -0.01 0.16 -0.04 2.71 2.88 2bjhA1 ASP 245 HB3 0.07 0.05 -0.06 -0.04 2.70 2.71 2bjhA1 ALA 246 H 0.06 0.09 -0.16 -0.55 8.40 7.84 2bjhA1 ALA 246 HA 0.10 0.13 0.33 -0.75 4.34 4.14 2bjhA1 ALA 246 HB3 -0.13 0.02 -0.10 -0.04 1.41 1.16 2bjhA1 HIS 247 H 0.26 0.01 -0.24 -0.55 8.41 7.90 2bjhA1 HIS 247 HA 0.43 0.04 0.37 -0.75 4.63 4.72 2bjhA1 HIS 247 HB2 0.17 -0.19 0.20 -0.04 3.26 3.40 2bjhA1 HIS 247 HB3 0.17 0.11 0.21 -0.04 3.20 3.64 2bjhA1 HIS 247 HD2 0.17 -0.05 0.12 -0.04 6.97 7.17 2bjhA1 HIS 247 HE1 0.19 -0.03 -0.01 -0.04 7.75 7.86 2bjhA1 THR 248 H 0.18 0.33 -0.16 -0.55 8.28 8.08 2bjhA1 THR 248 HA -0.11 0.08 0.51 -0.75 4.39 4.12 2bjhA1 THR 248 HB -0.02 -0.13 0.15 -0.04 4.32 4.28 2bjhA1 THR 248 HG23 0.14 0.03 -0.02 -0.04 1.22 1.33 2bjhA1 THR 249 H 0.12 0.38 -0.39 -0.55 8.28 7.84 2bjhA1 THR 249 HA -0.03 0.36 0.97 -0.75 4.39 4.94 2bjhA1 THR 249 HB 0.01 -0.00 0.05 -0.04 4.32 4.33 2bjhA1 THR 249 HG23 -0.05 -0.05 -0.42 -0.04 1.22 0.65 2bjhA1 TYR 250 H -0.01 0.61 0.12 -0.55 8.29 8.46 2bjhA1 TYR 250 HA -0.52 0.11 0.93 -0.75 4.56 4.33 2bjhA1 TYR 250 HB2 -0.19 0.08 0.04 -0.04 3.06 2.95 2bjhA1 TYR 250 HB3 -0.10 0.01 -0.09 -0.04 2.98 2.76 2bjhA1 TYR 250 HD2 0.12 0.02 -0.25 -0.04 7.15 6.99 2bjhA1 TYR 250 HE2 0.25 0.02 -0.24 -0.04 6.85 6.84 2bjhA1 PHE 251 H -0.96 0.15 0.08 -0.55 8.34 7.06 2bjhA1 PHE 251 HA -1.05 -0.01 0.27 -0.75 4.62 3.07 2bjhA1 PHE 251 HB2 -0.33 0.17 -0.11 -0.04 3.15 2.84 2bjhA1 PHE 251 HB3 -0.36 0.02 0.13 -0.04 3.06 2.81 2bjhA1 PHE 251 HD2 -0.07 0.01 -0.18 -0.04 7.28 7.01 2bjhA1 PHE 251 HE2 0.29 0.02 -0.11 -0.04 7.38 7.55 2bjhA1 PHE 251 HZ 0.15 0.03 -0.08 -0.04 7.32 7.38 2bjhA1 GLY 252 H -0.64 0.04 -0.38 -0.55 8.43 6.91 2bjhA1 GLY 252 HA2 -0.02 -0.03 0.13 -0.51 4.01 3.58 2bjhA1 GLY 252 HA3 -0.02 0.09 0.27 -0.51 4.01 3.83 2bjhA1 MET 253 H -0.12 0.37 -0.54 -0.55 8.47 7.62 2bjhA1 MET 253 HA 0.27 0.07 0.87 -0.75 4.52 4.97 2bjhA1 MET 253 HB2 -0.24 0.08 -0.01 -0.04 2.15 1.94 2bjhA1 MET 253 HB3 -0.21 0.04 -0.07 -0.04 2.03 1.75 2bjhA1 MET 253 HG2 0.39 -0.08 -0.13 -0.04 2.63 2.77 2bjhA1 MET 253 HG3 0.01 0.09 -0.48 -0.04 2.56 2.13 2bjhA1 MET 253 HE3 -0.28 0.04 -0.07 -0.04 2.10 1.75 2bjhA1 THR 254 H 0.25 0.08 0.04 -0.55 8.28 8.11 2bjhA1 THR 254 HA -0.02 0.46 1.00 -0.75 4.39 5.08 2bjhA1 THR 254 HB 0.05 -0.04 -0.01 -0.04 4.32 4.27 2bjhA1 THR 254 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.13 2bjhA1 SER 255 H -0.18 0.28 0.27 -0.55 8.46 8.28 2bjhA1 SER 255 HA -0.24 0.10 0.47 -0.75 4.49 4.07 2bjhA1 SER 255 HB2 -0.43 -0.13 0.19 -0.04 3.95 3.53 2bjhA1 SER 255 HB3 -1.50 0.03 0.08 -0.04 3.93 2.49 2bjhA1 GLY 256 H -0.10 -0.09 -0.08 -0.55 8.43 7.62 2bjhA1 GLY 256 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 2bjhA1 GLY 256 HA3 -0.02 -0.16 0.37 -0.51 4.01 3.68 2bjhA1 ALA 257 H -0.05 -0.05 0.03 -0.55 8.40 7.79 2bjhA1 ALA 257 HA -0.14 0.08 0.29 -0.75 4.34 3.82 2bjhA1 ALA 257 HB3 -0.13 -0.03 0.04 -0.04 1.41 1.25 2bjhA1 CYS 258 H -0.41 0.13 0.01 -0.55 8.50 7.68 2bjhA1 CYS 258 HA -2.63 0.26 0.86 -0.75 4.58 2.32 2bjhA1 CYS 258 HB2 -0.55 0.01 0.16 -0.04 2.97 2.54 2bjhA1 CYS 258 HB3 -1.21 -0.07 0.10 -0.04 2.97 1.75 2bjhA1 THR 259 H -0.65 0.23 -0.19 -0.55 8.28 7.12 2bjhA1 THR 259 HA -0.22 0.04 0.34 -0.75 4.39 3.79 2bjhA1 THR 259 HB -0.01 0.02 0.06 -0.04 4.32 4.36 2bjhA1 THR 259 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.15 2bjhA1 TRP 260 H -0.46 0.04 -0.43 -0.55 7.97 6.57 2bjhA1 TRP 260 HA -0.03 0.12 0.23 -0.75 4.62 4.18 2bjhA1 TRP 260 HB2 -0.06 0.05 0.01 -0.04 3.23 3.19 2bjhA1 TRP 260 HB3 -0.06 0.00 -0.04 -0.04 3.23 3.10 2bjhA1 TRP 260 HD1 -0.07 0.21 0.00 -0.04 7.22 7.33 2bjhA1 TRP 260 HE1 -0.08 -0.25 -0.08 -0.04 10.20 9.75 2bjhA1 TRP 260 HE3 -0.07 -0.04 -0.00 -0.04 7.59 7.44 2bjhA1 TRP 260 HZ2 -0.05 -0.03 -0.14 -0.04 7.44 7.18 2bjhA1 TRP 260 HZ3 -0.09 -0.12 -0.01 -0.04 7.13 6.88 2bjhA1 TRP 260 HH2 -0.07 0.46 -0.05 -0.04 7.19 7.48