============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 4 0.840 -4.924 5.444 -1.236 -99.200 -91.000 PHE 6 1.000 -12.753 5.853 6.133 -99.200 -91.000 PHE 13 1.000 -7.519 -3.576 11.734 -99.200 -91.000 PHE 17 1.000 -11.707 -5.048 10.229 -99.200 -91.000 TYR 21 0.840 -12.740 -11.164 17.694 -99.200 -91.000 HIS 26 0.900 -9.236 -19.095 22.822 -99.200 -91.000 TYR 35 0.840 6.033 -16.577 12.660 -99.200 -91.000 PHE 46 1.000 2.613 -2.055 16.505 -99.200 -91.000 PHE 49 1.000 0.584 3.776 16.464 -99.200 -91.000 PHE 52 1.000 -9.533 4.446 13.148 -99.200 -91.000 TYR 57 0.840 -6.874 10.844 14.626 -99.200 -91.000 HIS 61 0.900 -7.354 14.807 4.460 -99.200 -91.000 TYR 63 0.840 -1.590 11.878 10.393 -99.200 -91.000 PHE 64 1.000 -1.254 12.252 8.182 -99.200 -91.000 PHE 66 1.000 0.742 13.373 10.979 -99.200 -91.000 PHE 76 1.000 9.688 3.604 11.960 -99.200 -91.000 PHE 77 1.000 4.307 1.124 12.382 -99.200 -91.000 TRP 87 1.040 11.969 -11.201 8.215 -99.200 -91.000 TRP6 87 1.020 13.367 -12.447 8.992 -99.200 -91.000 TYR 97 0.840 6.626 -24.635 2.111 -99.200 -91.000 PHE 107 1.000 12.447 -36.232 13.927 -99.200 -91.000 PHE 109 1.000 15.237 -26.492 18.324 -99.200 -91.000 HIS 113 0.900 16.235 -21.473 11.758 -99.200 -91.000 PHE 120 1.000 17.408 -16.547 12.934 -99.200 -91.000 TRP 122 1.040 14.048 -9.142 18.785 -99.200 -91.000 TRP6 122 1.020 12.465 -10.564 19.838 -99.200 -91.000 TRP 136 1.040 16.042 9.954 11.389 -99.200 -91.000 TRP6 136 1.020 15.014 8.491 12.503 -99.200 -91.000 TYR 139 0.840 21.386 14.331 9.846 -99.200 -91.000 TYR 152 0.840 22.533 15.588 2.138 -99.200 -91.000 TYR 153 0.840 13.831 9.623 0.242 -99.200 -91.000 HIS 156 0.900 24.130 12.921 -5.749 -99.200 -91.000 PHE 164 1.000 15.159 2.235 0.833 -99.200 -91.000 TYR 167 0.840 22.642 -1.929 3.817 -99.200 -91.000 PHE 169 1.000 15.774 -5.494 -3.981 -99.200 -91.000 HIS 172 0.900 15.076 -8.198 5.091 -99.200 -91.000 PHE 173 1.000 12.023 -12.264 -2.165 -99.200 -91.000 PHE 181 1.000 14.849 -22.377 -4.884 -99.200 -91.000 PHE 182 1.000 20.603 -24.030 -1.518 -99.200 -91.000 TYR 184 0.840 12.108 -20.269 -0.626 -99.200 -91.000 PHE 189 1.000 12.086 -34.787 -2.222 -99.200 -91.000 PHE 222 1.000 8.077 -14.919 -6.927 -99.200 -91.000 TRP 226 1.040 5.521 -8.596 -2.542 -99.200 -91.000 TRP6 226 1.020 5.540 -6.348 -3.206 -99.200 -91.000 TYR 229 0.840 3.507 -3.480 -6.071 -99.200 -91.000 PHE 234 1.000 16.071 -3.845 -8.989 -99.200 -91.000 TYR 235 0.840 14.640 0.196 -13.064 -99.200 -91.000 PHE 237 1.000 11.165 4.376 -2.881 -99.200 -91.000 HIS 239 0.900 13.800 8.842 -5.965 -99.200 -91.000 PHE 244 1.000 8.263 10.823 -14.141 -99.200 -91.000 PHE 248 1.000 2.481 3.510 -11.774 -99.200 -91.000 PHE 254 1.000 -5.732 -0.945 -4.782 -99.200 -91.000 PHE 255 1.000 -2.474 -4.695 -7.366 -99.200 -91.000 TYR 262 0.840 -1.322 -10.645 6.288 -99.200 -91.000 TYR 267 0.840 -8.519 -19.164 2.317 -99.200 -91.000 PHE 274 1.000 -5.337 -27.443 6.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfpA1 LEU 40 H -0.08 0.12 0.17 -0.55 8.37 8.04 1jfpA1 LEU 40 HA -0.49 -0.13 0.18 -0.75 4.35 3.15 1jfpA1 LEU 40 HB2 -0.82 -0.07 0.04 -0.04 1.64 0.76 1jfpA1 LEU 40 HB3 -0.16 -0.05 0.05 -0.04 1.64 1.44 1jfpA1 LEU 40 HG -0.08 0.10 0.06 -0.04 1.64 1.67 1jfpA1 LEU 40 HD13 -0.09 0.03 -0.17 -0.04 0.93 0.67 1jfpA1 LEU 40 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1jfpA1 ALA 41 H -0.05 0.25 0.09 -0.55 8.40 8.14 1jfpA1 ALA 41 HA -0.10 0.26 0.20 -0.75 4.34 3.95 1jfpA1 ALA 41 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.39 1jfpA1 ALA 42 H 0.01 0.09 -0.42 -0.55 8.40 7.53 1jfpA1 ALA 42 HA 0.33 0.03 0.32 -0.75 4.34 4.26 1jfpA1 ALA 42 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 1jfpA1 TYR 43 H -0.17 0.49 -0.09 -0.55 8.29 7.96 1jfpA1 TYR 43 HA 0.14 0.14 -0.08 -0.75 4.56 4.01 1jfpA1 TYR 43 HB2 0.17 -0.03 0.12 -0.04 3.06 3.28 1jfpA1 TYR 43 HB3 0.09 0.02 0.20 -0.04 2.98 3.24 1jfpA1 TYR 43 HD2 0.12 -0.02 -0.21 -0.04 7.15 7.00 1jfpA1 TYR 43 HE2 0.11 0.04 -0.04 -0.04 6.85 6.91 1jfpA1 MET 44 H -0.13 0.60 -0.03 -0.55 8.47 8.36 1jfpA1 MET 44 HA 0.21 0.05 0.48 -0.75 4.52 4.50 1jfpA1 MET 44 HB2 -0.09 0.03 0.09 -0.04 2.15 2.13 1jfpA1 MET 44 HB3 -0.13 0.18 0.12 -0.04 2.03 2.15 1jfpA1 MET 44 HG2 0.02 0.27 0.15 -0.04 2.63 3.03 1jfpA1 MET 44 HG3 0.06 -0.06 0.22 -0.04 2.56 2.75 1jfpA1 MET 44 HE3 0.16 0.01 0.01 -0.04 2.10 2.23 1jfpA1 PHE 45 H 0.31 -0.12 -1.15 -0.55 8.34 6.83 1jfpA1 PHE 45 HA 0.13 -0.17 -0.17 -0.75 4.62 3.65 1jfpA1 PHE 45 HB2 0.09 0.07 0.23 -0.04 3.15 3.49 1jfpA1 PHE 45 HB3 0.11 0.03 0.31 -0.04 3.06 3.47 1jfpA1 PHE 45 HD2 0.04 -0.05 0.08 -0.04 7.28 7.31 1jfpA1 PHE 45 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.24 1jfpA1 PHE 45 HZ -0.08 -0.04 -0.01 -0.04 7.32 7.14 1jfpA1 LEU 46 H 0.19 0.30 -0.06 -0.55 8.37 8.26 1jfpA1 LEU 46 HA 0.16 0.15 -0.12 -0.75 4.35 3.78 1jfpA1 LEU 46 HB2 0.25 0.03 -0.04 -0.04 1.64 1.84 1jfpA1 LEU 46 HB3 0.16 -0.01 -0.08 -0.04 1.64 1.67 1jfpA1 LEU 46 HG 0.18 0.12 0.21 -0.04 1.64 2.11 1jfpA1 LEU 46 HD13 0.13 -0.01 0.05 -0.04 0.93 1.05 1jfpA1 LEU 46 HD23 0.08 0.01 0.07 -0.04 0.89 1.02 1jfpA1 LEU 47 H 0.27 0.78 -0.01 -0.55 8.37 8.87 1jfpA1 LEU 47 HA 0.15 -0.08 0.66 -0.75 4.35 4.33 1jfpA1 LEU 47 HB2 0.17 -0.05 -0.48 -0.04 1.64 1.23 1jfpA1 LEU 47 HB3 0.17 0.07 0.01 -0.04 1.64 1.85 1jfpA1 LEU 47 HG -0.03 0.11 0.06 -0.04 1.64 1.74 1jfpA1 LEU 47 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1jfpA1 LEU 47 HD23 -0.26 -0.02 -0.05 -0.04 0.89 0.52 1jfpA1 ILE 48 H 0.21 0.25 -0.22 -0.55 8.25 7.94 1jfpA1 ILE 48 HA 0.19 0.05 -0.21 -0.75 4.18 3.46 1jfpA1 ILE 48 HB 0.11 0.23 0.34 -0.04 1.89 2.53 1jfpA1 ILE 48 HG12 0.18 0.00 0.07 -0.04 1.49 1.70 1jfpA1 ILE 48 HG13 0.16 -0.02 0.18 -0.04 1.21 1.49 1jfpA1 ILE 48 HG23 0.15 -0.02 0.14 -0.04 0.93 1.16 1jfpA1 ILE 48 HD13 0.16 -0.01 0.22 -0.04 0.88 1.21 1jfpA1 MET 49 H 0.24 -0.07 -0.41 -0.55 8.47 7.68 1jfpA1 MET 49 HA 0.36 0.21 0.33 -0.75 4.52 4.67 1jfpA1 MET 49 HB2 0.26 0.09 -0.04 -0.04 2.15 2.42 1jfpA1 MET 49 HB3 0.44 -0.07 0.17 -0.04 2.03 2.53 1jfpA1 MET 49 HG2 0.37 0.05 -0.04 -0.04 2.63 2.97 1jfpA1 MET 49 HG3 0.44 0.10 0.11 -0.04 2.56 3.16 1jfpA1 MET 49 HE3 0.29 -0.02 -0.01 -0.04 2.10 2.32 1jfpA1 LEU 50 H 0.17 0.66 0.08 -0.55 8.37 8.74 1jfpA1 LEU 50 HA 0.26 0.16 -0.02 -0.75 4.35 3.99 1jfpA1 LEU 50 HB2 0.08 0.03 0.05 -0.04 1.64 1.76 1jfpA1 LEU 50 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 1jfpA1 LEU 50 HG 0.12 0.17 0.01 -0.04 1.64 1.90 1jfpA1 LEU 50 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.93 1jfpA1 LEU 50 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.83 1jfpA1 GLY 51 H 0.17 0.02 -0.21 -0.55 8.43 7.85 1jfpA1 GLY 51 HA2 -0.01 0.02 0.15 -0.51 4.01 3.67 1jfpA1 GLY 51 HA3 0.15 0.14 0.13 -0.51 4.01 3.91 1jfpA1 PHE 52 H 0.53 0.62 -0.08 -0.55 8.34 8.86 1jfpA1 PHE 52 HA -1.36 -0.00 0.95 -0.75 4.62 3.45 1jfpA1 PHE 52 HB2 0.45 0.13 0.10 -0.04 3.15 3.79 1jfpA1 PHE 52 HB3 0.11 -0.04 -0.00 -0.04 3.06 3.08 1jfpA1 PHE 52 HD2 0.08 -0.06 0.02 -0.04 7.28 7.28 1jfpA1 PHE 52 HE2 0.09 0.04 0.05 -0.04 7.38 7.52 1jfpA1 PHE 52 HZ 0.10 -0.04 0.13 -0.04 7.32 7.48 1jfpA1 PRO 53 HA -17.86 0.23 -0.11 -0.51 4.44 -13.81 1jfpA1 PRO 53 HB2 -1.03 0.03 0.16 -0.04 2.28 1.40 1jfpA1 PRO 53 HB3 -1.17 -0.05 0.14 -0.04 2.02 0.90 1jfpA1 PRO 53 HG2 -1.07 0.06 0.01 -0.04 2.03 0.99 1jfpA1 PRO 53 HG3 -2.74 0.12 0.10 -0.04 2.03 -0.53 1jfpA1 PRO 53 HD2 -0.69 0.08 0.09 -0.04 3.68 3.12 1jfpA1 PRO 53 HD3 -0.38 0.20 -0.75 -0.04 3.65 2.68 1jfpA1 ILE 54 H -1.27 0.57 -0.39 -0.55 8.25 6.61 1jfpA1 ILE 54 HA -0.27 -0.03 0.57 -0.75 4.18 3.69 1jfpA1 ILE 54 HB -0.07 -0.01 -0.02 -0.04 1.89 1.75 1jfpA1 ILE 54 HG12 -0.01 -0.02 0.08 -0.04 1.49 1.49 1jfpA1 ILE 54 HG13 -0.04 -0.01 0.03 -0.04 1.21 1.15 1jfpA1 ILE 54 HG23 -0.15 0.07 0.00 -0.04 0.93 0.81 1jfpA1 ILE 54 HD13 -0.10 0.01 0.07 -0.04 0.88 0.83 1jfpA1 ASN 55 H -2.17 0.15 -0.14 -0.55 8.53 5.82 1jfpA1 ASN 55 HA -0.38 -0.09 0.26 -0.75 4.76 3.79 1jfpA1 ASN 55 HB2 -0.55 0.08 -0.00 -0.04 2.88 2.36 1jfpA1 ASN 55 HB3 -0.57 0.02 0.14 -0.04 2.79 2.33 1jfpA1 ASN 55 HD21 0.24 0.03 0.04 -0.04 7.03 7.30 1jfpA1 ASN 55 HD22 0.20 0.08 0.02 -0.04 7.74 8.00 1jfpA1 PHE 56 H -0.27 0.26 -0.63 -0.55 8.34 7.14 1jfpA1 PHE 56 HA -0.33 0.18 0.51 -0.75 4.62 4.23 1jfpA1 PHE 56 HB2 -0.10 0.50 0.33 -0.04 3.15 3.83 1jfpA1 PHE 56 HB3 -0.17 0.00 0.16 -0.04 3.06 3.01 1jfpA1 PHE 56 HD2 -0.54 1.11 0.37 -0.04 7.28 8.19 1jfpA1 PHE 56 HE2 0.41 0.21 0.10 -0.04 7.38 8.05 1jfpA1 PHE 56 HZ 0.28 7.52 1.35 -0.04 7.32 16.43 1jfpA1 LEU 57 H 0.06 0.21 -0.12 -0.55 8.37 7.97 1jfpA1 LEU 57 HA 0.15 0.13 0.73 -0.75 4.35 4.61 1jfpA1 LEU 57 HB2 0.03 0.05 0.21 -0.04 1.64 1.89 1jfpA1 LEU 57 HB3 0.03 0.05 0.20 -0.04 1.64 1.89 1jfpA1 LEU 57 HG 0.08 0.01 0.05 -0.04 1.64 1.74 1jfpA1 LEU 57 HD13 0.14 0.01 0.02 -0.04 0.93 1.05 1jfpA1 LEU 57 HD23 0.16 0.02 -0.04 -0.04 0.89 0.98 1jfpA1 THR 58 H 0.04 0.32 -0.96 -0.55 8.28 7.14 1jfpA1 THR 58 HA 0.00 0.18 0.15 -0.75 4.39 3.98 1jfpA1 THR 58 HB -0.16 0.02 -0.22 -0.04 4.32 3.91 1jfpA1 THR 58 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.00 1jfpA1 LEU 59 H -0.12 -0.05 -0.14 -0.55 8.37 7.51 1jfpA1 LEU 59 HA 0.01 0.20 0.62 -0.75 4.35 4.42 1jfpA1 LEU 59 HB2 -0.35 -0.00 -0.20 -0.04 1.64 1.05 1jfpA1 LEU 59 HB3 -0.05 0.02 0.07 -0.04 1.64 1.63 1jfpA1 LEU 59 HG 0.16 0.20 0.08 -0.04 1.64 2.03 1jfpA1 LEU 59 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.90 1jfpA1 LEU 59 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1jfpA1 TYR 60 H 0.06 0.58 0.10 -0.55 8.29 8.47 1jfpA1 TYR 60 HA 0.02 0.17 0.79 -0.75 4.56 4.78 1jfpA1 TYR 60 HB2 0.02 0.07 0.11 -0.04 3.06 3.21 1jfpA1 TYR 60 HB3 0.02 -0.11 -0.29 -0.04 2.98 2.56 1jfpA1 TYR 60 HD2 0.03 -0.02 -0.01 -0.04 7.15 7.11 1jfpA1 TYR 60 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1jfpA1 VAL 61 H 0.12 0.32 -0.51 -0.55 8.24 7.61 1jfpA1 VAL 61 HA 0.09 -0.11 0.03 -0.75 4.13 3.40 1jfpA1 VAL 61 HB 0.09 -0.09 -0.26 -0.04 2.12 1.82 1jfpA1 VAL 61 HG13 0.06 0.00 -0.05 -0.04 0.97 0.95 1jfpA1 VAL 61 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1jfpA1 THR 62 H 0.07 0.01 -0.21 -0.55 8.28 7.59 1jfpA1 THR 62 HA 0.05 -0.11 -0.48 -0.75 4.39 3.10 1jfpA1 THR 62 HB 0.03 0.25 0.05 -0.04 4.32 4.60 1jfpA1 THR 62 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 1jfpA1 VAL 63 H 0.10 0.32 -0.03 -0.55 8.24 8.08 1jfpA1 VAL 63 HA 0.07 0.11 0.59 -0.75 4.13 4.15 1jfpA1 VAL 63 HB 0.07 -0.02 0.21 -0.04 2.12 2.33 1jfpA1 VAL 63 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1jfpA1 VAL 63 HG23 0.09 0.02 0.10 -0.04 0.95 1.12 1jfpA1 GLN 64 H 0.13 0.65 0.31 -0.55 8.47 9.02 1jfpA1 GLN 64 HA 0.13 0.09 -0.03 -0.75 4.36 3.80 1jfpA1 GLN 64 HB2 0.07 -0.04 -0.24 -0.04 2.15 1.90 1jfpA1 GLN 64 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1jfpA1 GLN 64 HG2 -0.41 0.01 -0.04 -0.04 2.40 1.92 1jfpA1 GLN 64 HG3 -0.13 0.01 -0.10 -0.04 2.39 2.13 1jfpA1 GLN 64 HE21 -0.21 -0.01 -0.04 -0.04 6.97 6.66 1jfpA1 GLN 64 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1jfpA1 HIS 65 H 0.14 -0.11 -0.03 -0.55 8.41 7.86 1jfpA1 HIS 65 HA 0.00 0.21 0.42 -0.75 4.63 4.51 1jfpA1 HIS 65 HB2 -0.00 -0.16 -0.08 -0.04 3.26 2.98 1jfpA1 HIS 65 HB3 0.00 0.17 -0.23 -0.04 3.20 3.10 1jfpA1 HIS 65 HD2 -0.00 0.01 -0.06 -0.04 6.97 6.88 1jfpA1 HIS 65 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 1jfpA1 LYS 66 H 0.10 -0.08 -0.72 -0.55 8.42 7.16 1jfpA1 LYS 66 HA 0.06 0.36 0.14 -0.75 4.32 4.12 1jfpA1 LYS 66 HB2 0.05 0.17 0.40 -0.04 1.87 2.44 1jfpA1 LYS 66 HB3 0.04 -0.04 0.23 -0.04 1.79 1.98 1jfpA1 LYS 66 HG2 0.04 -0.00 0.08 -0.04 1.46 1.54 1jfpA1 LYS 66 HG3 0.05 -0.01 -0.42 -0.04 1.46 1.03 1jfpA1 LYS 66 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1jfpA1 LYS 66 HD3 0.02 -0.04 0.04 -0.04 1.68 1.67 1jfpA1 LYS 66 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.91 1jfpA1 LYS 66 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1jfpA1 LYS 67 H 0.11 -0.28 -0.22 -0.55 8.42 7.48 1jfpA1 LYS 67 HA 0.01 -0.01 0.14 -0.75 4.32 3.70 1jfpA1 LYS 67 HB2 0.02 0.11 -0.25 -0.04 1.87 1.71 1jfpA1 LYS 67 HB3 -0.01 0.03 -0.20 -0.04 1.79 1.57 1jfpA1 LYS 67 HG2 0.04 -0.16 -0.27 -0.04 1.46 1.02 1jfpA1 LYS 67 HG3 0.01 0.17 -0.03 -0.04 1.46 1.58 1jfpA1 LYS 67 HD2 0.02 -0.16 -0.05 -0.04 1.69 1.46 1jfpA1 LYS 67 HD3 0.03 -0.07 -0.28 -0.04 1.68 1.32 1jfpA1 LYS 67 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1jfpA1 LYS 67 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.84 1jfpA1 LEU 68 H -0.05 0.16 -0.11 -0.55 8.37 7.83 1jfpA1 LEU 68 HA 0.01 0.22 0.48 -0.75 4.35 4.32 1jfpA1 LEU 68 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.69 1jfpA1 LEU 68 HB3 -0.02 -0.01 0.16 -0.04 1.64 1.72 1jfpA1 LEU 68 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 1jfpA1 LEU 68 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1jfpA1 LEU 68 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1jfpA1 ARG 69 H 0.03 0.50 -0.33 -0.55 8.46 8.11 1jfpA1 ARG 69 HA 0.03 0.23 0.72 -0.75 4.34 4.56 1jfpA1 ARG 69 HB2 0.04 0.00 -0.00 -0.04 1.90 1.90 1jfpA1 ARG 69 HB3 0.04 0.23 0.00 -0.04 1.80 2.02 1jfpA1 ARG 69 HG2 0.04 -0.13 -0.08 -0.04 1.67 1.46 1jfpA1 ARG 69 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 1jfpA1 ARG 69 HD2 0.03 -0.11 -0.33 -0.04 3.22 2.77 1jfpA1 ARG 69 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 1jfpA1 THR 70 H 0.04 0.02 -0.00 -0.55 8.28 7.79 1jfpA1 THR 70 HA 0.07 0.04 0.28 -0.75 4.39 4.03 1jfpA1 THR 70 HB 0.15 0.05 0.16 -0.04 4.32 4.64 1jfpA1 THR 70 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 1jfpA1 PRO 71 HA 0.07 0.07 0.38 -0.51 4.44 4.45 1jfpA1 PRO 71 HB2 0.01 0.25 0.11 -0.04 2.28 2.61 1jfpA1 PRO 71 HB3 0.00 0.05 0.24 -0.04 2.02 2.27 1jfpA1 PRO 71 HG2 0.02 0.15 -0.13 -0.04 2.03 2.03 1jfpA1 PRO 71 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1jfpA1 PRO 71 HD2 0.04 0.16 -0.40 -0.04 3.68 3.44 1jfpA1 PRO 71 HD3 0.05 0.06 0.13 -0.04 3.65 3.84 1jfpA1 LEU 72 H -0.03 0.25 0.14 -0.55 8.37 8.18 1jfpA1 LEU 72 HA -0.26 0.02 0.52 -0.75 4.35 3.87 1jfpA1 LEU 72 HB2 -0.08 0.05 0.15 -0.04 1.64 1.72 1jfpA1 LEU 72 HB3 -0.05 0.04 0.18 -0.04 1.64 1.77 1jfpA1 LEU 72 HG -0.08 -0.02 0.06 -0.04 1.64 1.56 1jfpA1 LEU 72 HD13 -0.10 0.00 0.08 -0.04 0.93 0.87 1jfpA1 LEU 72 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 1jfpA1 ASN 73 H -0.04 0.21 -0.87 -0.55 8.53 7.28 1jfpA1 ASN 73 HA -0.09 -0.04 -0.72 -0.75 4.76 3.16 1jfpA1 ASN 73 HB2 -0.01 -0.06 0.23 -0.04 2.88 3.01 1jfpA1 ASN 73 HB3 -0.03 0.21 0.40 -0.04 2.79 3.33 1jfpA1 ASN 73 HD21 0.02 0.59 0.15 -0.04 7.03 7.75 1jfpA1 ASN 73 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.60 1jfpA1 TYR 74 H -0.09 0.69 0.16 -0.55 8.29 8.49 1jfpA1 TYR 74 HA -0.02 0.08 0.79 -0.75 4.56 4.66 1jfpA1 TYR 74 HB2 -0.03 -0.07 0.15 -0.04 3.06 3.07 1jfpA1 TYR 74 HB3 -0.02 -0.07 0.12 -0.04 2.98 2.97 1jfpA1 TYR 74 HD2 -0.03 -0.12 -0.29 -0.04 7.15 6.67 1jfpA1 TYR 74 HE2 -0.02 -0.05 -0.12 -0.04 6.85 6.62 1jfpA1 ILE 75 H -0.39 0.17 -0.22 -0.55 8.25 7.26 1jfpA1 ILE 75 HA 0.03 0.03 0.31 -0.75 4.18 3.78 1jfpA1 ILE 75 HB 0.03 0.04 0.03 -0.04 1.89 1.94 1jfpA1 ILE 75 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.19 1jfpA1 ILE 75 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.04 1jfpA1 ILE 75 HG23 -0.20 0.02 0.03 -0.04 0.93 0.73 1jfpA1 ILE 75 HD13 0.06 0.06 0.01 -0.04 0.88 0.97 1jfpA1 LEU 76 H 0.01 0.44 -0.78 -0.55 8.37 7.49 1jfpA1 LEU 76 HA -0.05 0.05 0.60 -0.75 4.35 4.19 1jfpA1 LEU 76 HB2 0.01 0.15 -0.06 -0.04 1.64 1.71 1jfpA1 LEU 76 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.46 1jfpA1 LEU 76 HG 0.03 0.08 -0.18 -0.04 1.64 1.53 1jfpA1 LEU 76 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1jfpA1 LEU 76 HD23 0.09 0.03 -0.21 -0.04 0.89 0.76 1jfpA1 LEU 77 H 0.05 0.62 -0.42 -0.55 8.37 8.07 1jfpA1 LEU 77 HA -0.02 0.16 0.75 -0.75 4.35 4.49 1jfpA1 LEU 77 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 1jfpA1 LEU 77 HB3 0.08 0.03 0.13 -0.04 1.64 1.84 1jfpA1 LEU 77 HG 0.03 -0.00 0.03 -0.04 1.64 1.65 1jfpA1 LEU 77 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1jfpA1 LEU 77 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 1jfpA1 ASN 78 H 0.02 -0.02 -0.17 -0.55 8.53 7.81 1jfpA1 ASN 78 HA -0.03 0.13 0.69 -0.75 4.76 4.79 1jfpA1 ASN 78 HB2 0.18 0.05 0.12 -0.04 2.88 3.19 1jfpA1 ASN 78 HB3 0.05 0.05 -0.02 -0.04 2.79 2.82 1jfpA1 ASN 78 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.91 1jfpA1 ASN 78 HD22 -0.34 -0.02 -0.01 -0.04 7.74 7.33 1jfpA1 LEU 79 H -0.04 0.72 0.04 -0.55 8.37 8.54 1jfpA1 LEU 79 HA -0.12 -0.13 0.36 -0.75 4.35 3.70 1jfpA1 LEU 79 HB2 -0.45 0.28 0.14 -0.04 1.64 1.58 1jfpA1 LEU 79 HB3 -0.49 -0.02 0.03 -0.04 1.64 1.12 1jfpA1 LEU 79 HG -0.09 -0.14 -0.41 -0.04 1.64 0.95 1jfpA1 LEU 79 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1jfpA1 LEU 79 HD23 -0.24 0.03 -0.24 -0.04 0.89 0.39 1jfpA1 ALA 80 H -0.10 0.02 -1.59 -0.55 8.40 6.19 1jfpA1 ALA 80 HA -0.05 0.21 0.60 -0.75 4.34 4.35 1jfpA1 ALA 80 HB3 -0.07 0.11 -0.02 -0.04 1.41 1.39 1jfpA1 VAL 81 H -0.22 0.34 -0.19 -0.55 8.24 7.61 1jfpA1 VAL 81 HA -1.55 0.10 0.81 -0.75 4.13 2.73 1jfpA1 VAL 81 HB -0.62 -0.02 0.24 -0.04 2.12 1.68 1jfpA1 VAL 81 HG13 -0.51 0.02 0.04 -0.04 0.97 0.48 1jfpA1 VAL 81 HG23 -0.13 0.06 0.12 -0.04 0.95 0.95 1jfpA1 ALA 82 H -0.16 0.02 -0.49 -0.55 8.40 7.23 1jfpA1 ALA 82 HA 0.13 0.11 0.61 -0.75 4.34 4.44 1jfpA1 ALA 82 HB3 0.03 0.02 -0.65 -0.04 1.41 0.78 1jfpA1 ASP 83 H -0.06 -0.15 -0.33 -0.55 8.40 7.30 1jfpA1 ASP 83 HA 0.12 -0.06 -0.13 -0.75 4.63 3.81 1jfpA1 ASP 83 HB2 -0.11 0.11 0.10 -0.04 2.71 2.77 1jfpA1 ASP 83 HB3 -0.13 0.08 0.18 -0.04 2.70 2.79 1jfpA1 LEU 84 H 0.02 -0.11 -0.06 -0.55 8.37 7.68 1jfpA1 LEU 84 HA 0.30 0.22 0.08 -0.75 4.35 4.19 1jfpA1 LEU 84 HB2 0.16 0.03 0.23 -0.04 1.64 2.02 1jfpA1 LEU 84 HB3 0.10 0.16 0.15 -0.04 1.64 2.00 1jfpA1 LEU 84 HG 0.23 -0.01 0.09 -0.04 1.64 1.91 1jfpA1 LEU 84 HD13 0.18 0.01 0.04 -0.04 0.93 1.12 1jfpA1 LEU 84 HD23 0.16 -0.02 -0.14 -0.04 0.89 0.86 1jfpA1 PHE 85 H 0.05 0.56 0.02 -0.55 8.34 8.42 1jfpA1 PHE 85 HA -0.23 0.16 0.34 -0.75 4.62 4.14 1jfpA1 PHE 85 HB2 -0.28 0.14 -0.37 -0.04 3.15 2.60 1jfpA1 PHE 85 HB3 -1.49 -0.01 0.03 -0.04 3.06 1.56 1jfpA1 PHE 85 HD2 -0.27 0.02 -0.09 -0.04 7.28 6.90 1jfpA1 PHE 85 HE2 -0.16 0.01 -0.01 -0.04 7.38 7.17 1jfpA1 PHE 85 HZ -0.19 -0.01 -0.01 -0.04 7.32 7.08 1jfpA1 MET 86 H 0.16 -0.01 -0.86 -0.55 8.47 7.21 1jfpA1 MET 86 HA 0.29 0.07 0.70 -0.75 4.52 4.82 1jfpA1 MET 86 HB2 0.24 0.27 0.18 -0.04 2.15 2.81 1jfpA1 MET 86 HB3 0.18 0.01 0.07 -0.04 2.03 2.24 1jfpA1 MET 86 HG2 0.19 -0.00 0.11 -0.04 2.63 2.90 1jfpA1 MET 86 HG3 0.20 -0.13 0.23 -0.04 2.56 2.81 1jfpA1 MET 86 HE3 0.19 0.07 0.19 -0.04 2.10 2.50 1jfpA1 VAL 87 H 0.09 0.43 -0.83 -0.55 8.24 7.38 1jfpA1 VAL 87 HA -0.01 0.06 0.66 -0.75 4.13 4.08 1jfpA1 VAL 87 HB -0.41 0.01 -0.10 -0.04 2.12 1.58 1jfpA1 VAL 87 HG13 -0.42 0.00 -0.08 -0.04 0.97 0.44 1jfpA1 VAL 87 HG23 -0.71 0.02 -0.05 -0.04 0.95 0.16 1jfpA1 PHE 88 H 0.14 0.33 -0.25 -0.55 8.34 8.01 1jfpA1 PHE 88 HA -0.11 0.06 0.49 -0.75 4.62 4.31 1jfpA1 PHE 88 HB2 -0.44 -0.08 0.12 -0.04 3.15 2.70 1jfpA1 PHE 88 HB3 -0.37 0.14 0.08 -0.04 3.06 2.87 1jfpA1 PHE 88 HD2 -0.16 0.01 -0.11 -0.04 7.28 6.97 1jfpA1 PHE 88 HE2 -0.19 -0.01 -0.04 -0.04 7.38 7.10 1jfpA1 PHE 88 HZ -0.19 -0.01 -0.03 -0.04 7.32 7.05 1jfpA1 GLY 89 H 0.09 0.06 -0.31 -0.55 8.43 7.72 1jfpA1 GLY 89 HA2 0.23 0.14 0.12 -0.51 4.01 3.99 1jfpA1 GLY 89 HA3 0.22 -0.01 -0.23 -0.51 4.01 3.48 1jfpA1 GLY 90 H 0.13 0.76 -0.01 -0.55 8.43 8.77 1jfpA1 GLY 90 HA2 0.10 0.39 -0.21 -0.51 4.01 3.78 1jfpA1 GLY 90 HA3 0.09 0.09 0.42 -0.51 4.01 4.11 1jfpA1 PHE 91 H 0.09 0.12 -0.94 -0.55 8.34 7.06 1jfpA1 PHE 91 HA -0.10 0.18 0.63 -0.75 4.62 4.58 1jfpA1 PHE 91 HB2 -0.18 -0.02 0.08 -0.04 3.15 2.98 1jfpA1 PHE 91 HB3 -0.14 -0.02 0.12 -0.04 3.06 2.98 1jfpA1 PHE 91 HD2 -0.10 0.02 -0.07 -0.04 7.28 7.09 1jfpA1 PHE 91 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1jfpA1 PHE 91 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 1jfpA1 THR 92 H 0.08 0.47 0.05 -0.55 8.28 8.33 1jfpA1 THR 92 HA 0.04 0.15 -0.16 -0.75 4.39 3.66 1jfpA1 THR 92 HB -0.61 0.16 0.14 -0.04 4.32 3.97 1jfpA1 THR 92 HG23 -0.36 -0.02 0.05 -0.04 1.22 0.84 1jfpA1 THR 93 H -0.02 0.40 0.15 -0.55 8.28 8.26 1jfpA1 THR 93 HA 0.59 0.16 0.30 -0.75 4.39 4.68 1jfpA1 THR 93 HB -0.14 0.26 0.51 -0.04 4.32 4.91 1jfpA1 THR 93 HG23 -0.57 -0.07 -0.21 -0.04 1.22 0.33 1jfpA1 THR 94 H 0.12 0.36 0.16 -0.55 8.28 8.37 1jfpA1 THR 94 HA 0.36 0.04 -0.35 -0.75 4.39 3.69 1jfpA1 THR 94 HB 0.08 0.20 0.03 -0.04 4.32 4.59 1jfpA1 THR 94 HG23 0.12 -0.09 0.23 -0.04 1.22 1.44 1jfpA1 LEU 95 H 0.40 -0.08 -0.15 -0.55 8.37 7.98 1jfpA1 LEU 95 HA 0.26 0.21 -0.45 -0.75 4.35 3.62 1jfpA1 LEU 95 HB2 -0.05 0.12 0.23 -0.04 1.64 1.89 1jfpA1 LEU 95 HB3 -0.12 -0.11 -0.33 -0.04 1.64 1.04 1jfpA1 LEU 95 HG -0.37 -0.05 -0.03 -0.04 1.64 1.16 1jfpA1 LEU 95 HD13 -0.20 -0.02 0.09 -0.04 0.93 0.76 1jfpA1 LEU 95 HD23 -0.70 -0.03 0.07 -0.04 0.89 0.18 1jfpA1 TYR 96 H 0.27 -0.02 -0.23 -0.55 8.29 7.75 1jfpA1 TYR 96 HA -0.28 0.04 0.70 -0.75 4.56 4.28 1jfpA1 TYR 96 HB2 -0.17 -0.15 -0.13 -0.04 3.06 2.57 1jfpA1 TYR 96 HB3 -0.34 0.20 -0.33 -0.04 2.98 2.48 1jfpA1 TYR 96 HD2 -0.23 0.05 -0.08 -0.04 7.15 6.85 1jfpA1 TYR 96 HE2 -0.08 -0.06 -0.01 -0.04 6.85 6.66 1jfpA1 THR 97 HA -8.18 0.07 0.35 -0.75 4.39 -4.14 1jfpA1 THR 97 HB 0.59 -0.00 0.09 -0.04 4.32 4.95 1jfpA1 THR 97 HG23 -0.17 -0.04 0.16 -0.04 1.22 1.13 1jfpA1 SER 98 HA -1.04 0.13 0.55 -0.75 4.49 3.37 1jfpA1 SER 98 HB2 0.14 -0.20 -1.16 -0.04 3.95 2.69 1jfpA1 SER 98 HB3 1.66 0.21 -1.32 -0.04 3.93 4.44 1jfpA1 LEU 99 HA -1.97 -0.05 -0.10 -0.75 4.35 1.48 1jfpA1 LEU 99 HB2 0.51 0.08 -0.66 -0.04 1.64 1.53 1jfpA1 LEU 99 HB3 0.04 0.01 -0.23 -0.04 1.64 1.42 1jfpA1 LEU 99 HG 0.12 -0.05 -0.06 -0.04 1.64 1.60 1jfpA1 LEU 99 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1jfpA1 LEU 99 HD23 0.21 0.01 0.05 -0.04 0.89 1.12 1jfpA1 HIS 100 H -2.13 0.55 -0.49 -0.55 8.41 5.79 1jfpA1 HIS 100 HA -0.46 -0.12 -0.13 -0.75 4.63 3.17 1jfpA1 HIS 100 HB2 -0.28 0.00 0.26 -0.04 3.26 3.21 1jfpA1 HIS 100 HB3 -0.25 -0.04 0.24 -0.04 3.20 3.10 1jfpA1 HIS 100 HD2 -0.17 0.06 0.04 -0.04 6.97 6.86 1jfpA1 HIS 100 HE1 -0.08 -0.04 -0.02 -0.04 7.75 7.56 1jfpA1 GLY 101 H 0.09 0.22 -0.79 -0.55 8.43 7.41 1jfpA1 GLY 101 HA2 -0.58 -0.09 0.01 -0.51 4.01 2.84 1jfpA1 GLY 101 HA3 -0.34 0.24 0.03 -0.51 4.01 3.43 1jfpA1 TYR 102 H -0.12 0.26 -0.04 -0.55 8.29 7.84 1jfpA1 TYR 102 HA 0.15 -0.02 0.45 -0.75 4.56 4.39 1jfpA1 TYR 102 HB2 1.96 -0.37 0.47 -0.04 3.06 5.08 1jfpA1 TYR 102 HB3 -1.94 -0.03 0.30 -0.04 2.98 1.27 1jfpA1 TYR 102 HD2 -9.37 -0.17 0.45 -0.04 7.15 -1.97 1jfpA1 TYR 102 HE2 0.04 -0.22 -0.20 -0.04 6.85 6.44 1jfpA1 PHE 103 H -0.25 0.28 -0.05 -0.55 8.34 7.77 1jfpA1 PHE 103 HA -0.31 0.00 -0.07 -0.75 4.62 3.49 1jfpA1 PHE 103 HB2 -1.76 2.36 0.52 -0.04 3.15 4.23 1jfpA1 PHE 103 HB3 -1.37 -0.18 0.30 -0.04 3.06 1.77 1jfpA1 PHE 103 HD2 -0.19 -0.27 -0.24 -0.04 7.28 6.53 1jfpA1 PHE 103 HE2 -0.61 -0.31 -0.82 -0.04 7.38 5.60 1jfpA1 PHE 103 HZ 0.62 1.73 -0.61 -0.04 7.32 9.02 1jfpA1 VAL 104 H 0.64 0.58 0.24 -0.55 8.24 9.16 1jfpA1 VAL 104 HA 0.02 0.09 0.16 -0.75 4.13 3.64 1jfpA1 VAL 104 HB -0.11 -0.15 -0.34 -0.04 2.12 1.48 1jfpA1 VAL 104 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1jfpA1 VAL 104 HG23 -0.05 0.12 -0.30 -0.04 0.95 0.68 1jfpA1 PHE 105 H 0.03 0.22 0.05 -0.55 8.34 8.09 1jfpA1 PHE 105 HA 0.01 -0.02 0.30 -0.75 4.62 4.16 1jfpA1 PHE 105 HB2 -0.24 -0.26 -2.42 -0.04 3.15 0.18 1jfpA1 PHE 105 HB3 -0.17 -0.13 -0.12 -0.04 3.06 2.60 1jfpA1 PHE 105 HD2 -0.54 -0.13 -0.07 -0.04 7.28 6.49 1jfpA1 PHE 105 HE2 -4.21 0.95 -7.19 -0.04 7.38 -3.11 1jfpA1 PHE 105 HZ -11.95 0.15 0.71 -0.04 7.32 -3.81 1jfpA1 GLY 106 H 0.01 0.29 0.01 -0.55 8.43 8.19 1jfpA1 GLY 106 HA2 -0.01 0.06 -0.07 -0.51 4.01 3.48 1jfpA1 GLY 106 HA3 -0.01 0.04 -0.23 -0.51 4.01 3.29 1jfpA1 PRO 107 HA -0.12 0.01 0.19 -0.51 4.44 4.01 1jfpA1 PRO 107 HB2 -0.40 -0.01 -0.04 -0.04 2.28 1.79 1jfpA1 PRO 107 HB3 -0.36 -0.01 0.02 -0.04 2.02 1.63 1jfpA1 PRO 107 HG2 -1.55 0.36 0.16 -0.04 2.03 0.95 1jfpA1 PRO 107 HG3 -0.97 -0.07 -0.00 -0.04 2.03 0.94 1jfpA1 PRO 107 HD2 -0.27 0.15 0.24 -0.04 3.68 3.76 1jfpA1 PRO 107 HD3 1.42 0.31 -0.44 -0.04 3.65 4.90 1jfpA1 THR 108 H -0.16 0.13 0.04 -0.55 8.28 7.74 1jfpA1 THR 108 HA -0.16 0.00 0.32 -0.75 4.39 3.80 1jfpA1 THR 108 HB -0.41 0.10 -0.45 -0.04 4.32 3.52 1jfpA1 THR 108 HG23 -0.87 0.01 -0.12 -0.04 1.22 0.20 1jfpA1 GLY 109 H -0.28 0.40 0.63 -0.55 8.43 8.64 1jfpA1 GLY 109 HA2 0.07 0.08 0.56 -0.51 4.01 4.21 1jfpA1 GLY 109 HA3 -0.00 -0.04 0.42 -0.51 4.01 3.88 1jfpA1 CYS 110 H -0.12 0.46 0.05 -0.55 8.50 8.33 1jfpA1 CYS 110 HA -0.02 0.09 0.65 -0.75 4.58 4.54 1jfpA1 CYS 110 HB2 0.02 0.02 0.01 -0.04 2.97 2.98 1jfpA1 CYS 110 HB3 -0.06 0.12 -0.38 -0.04 2.97 2.61 1jfpA1 ASN 111 H -0.14 0.31 0.24 -0.55 8.53 8.40 1jfpA1 ASN 111 HA -0.20 -0.07 -0.23 -0.75 4.76 3.51 1jfpA1 ASN 111 HB2 -0.90 -0.02 0.10 -0.04 2.88 2.02 1jfpA1 ASN 111 HB3 -0.50 -0.03 0.16 -0.04 2.79 2.37 1jfpA1 ASN 111 HD21 -0.18 0.21 0.10 -0.04 7.03 7.11 1jfpA1 ASN 111 HD22 0.14 -0.01 -0.10 -0.04 7.74 7.72 1jfpA1 LEU 112 H 0.01 0.24 -0.18 -0.55 8.37 7.90 1jfpA1 LEU 112 HA 0.15 0.05 0.58 -0.75 4.35 4.38 1jfpA1 LEU 112 HB2 0.26 -0.04 0.15 -0.04 1.64 1.97 1jfpA1 LEU 112 HB3 0.16 0.02 0.17 -0.04 1.64 1.94 1jfpA1 LEU 112 HG 0.33 -0.04 0.10 -0.04 1.64 1.98 1jfpA1 LEU 112 HD13 0.19 -0.02 0.08 -0.04 0.93 1.14 1jfpA1 LEU 112 HD23 0.20 0.03 -0.26 -0.04 0.89 0.81 1jfpA1 GLU 113 H 0.09 0.20 -0.10 -0.55 8.60 8.24 1jfpA1 GLU 113 HA 0.07 0.11 0.23 -0.75 4.29 3.95 1jfpA1 GLU 113 HB2 0.07 -0.04 0.03 -0.04 2.09 2.11 1jfpA1 GLU 113 HB3 0.04 0.21 0.05 -0.04 1.99 2.25 1jfpA1 GLU 113 HG2 0.13 0.01 0.01 -0.04 2.34 2.45 1jfpA1 GLU 113 HG3 0.10 0.05 0.00 -0.04 2.34 2.45 1jfpA1 GLY 114 H -0.05 0.03 -0.53 -0.55 8.43 7.34 1jfpA1 GLY 114 HA2 -0.04 0.01 -0.53 -0.51 4.01 2.94 1jfpA1 GLY 114 HA3 0.09 -0.03 0.30 -0.51 4.01 3.85 1jfpA1 PHE 115 H -0.06 0.41 -0.74 -0.55 8.34 7.40 1jfpA1 PHE 115 HA -0.19 0.20 0.70 -0.75 4.62 4.57 1jfpA1 PHE 115 HB2 -1.26 0.18 0.20 -0.04 3.15 2.23 1jfpA1 PHE 115 HB3 -0.71 -0.02 0.05 -0.04 3.06 2.34 1jfpA1 PHE 115 HD2 -0.10 -0.07 -0.17 -0.04 7.28 6.90 1jfpA1 PHE 115 HE2 0.06 0.03 -0.05 -0.04 7.38 7.38 1jfpA1 PHE 115 HZ 0.24 -0.02 -0.04 -0.04 7.32 7.46 1jfpA1 PHE 116 H -0.46 0.45 0.29 -0.55 8.34 8.07 1jfpA1 PHE 116 HA 0.16 0.04 0.60 -0.75 4.62 4.66 1jfpA1 PHE 116 HB2 0.18 -0.01 0.05 -0.04 3.15 3.32 1jfpA1 PHE 116 HB3 0.22 -0.05 -0.02 -0.04 3.06 3.16 1jfpA1 PHE 116 HD2 0.24 0.01 -0.06 -0.04 7.28 7.42 1jfpA1 PHE 116 HE2 0.18 -0.00 -0.11 -0.04 7.38 7.41 1jfpA1 PHE 116 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 1jfpA1 ALA 117 H 0.06 0.48 -0.43 -0.55 8.40 7.97 1jfpA1 ALA 117 HA 0.13 0.05 0.29 -0.75 4.34 4.05 1jfpA1 ALA 117 HB3 0.10 0.07 -0.09 -0.04 1.41 1.44 1jfpA1 THR 118 H 0.05 0.28 -0.38 -0.55 8.28 7.68 1jfpA1 THR 118 HA -0.03 0.06 0.92 -0.75 4.39 4.57 1jfpA1 THR 118 HB -0.04 0.32 0.43 -0.04 4.32 4.99 1jfpA1 THR 118 HG23 -0.06 -0.03 0.20 -0.04 1.22 1.28 1jfpA1 LEU 119 H 0.09 0.13 0.10 -0.55 8.37 8.13 1jfpA1 LEU 119 HA 0.12 -0.05 0.44 -0.75 4.35 4.10 1jfpA1 LEU 119 HB2 0.26 0.04 0.10 -0.04 1.64 2.01 1jfpA1 LEU 119 HB3 0.14 0.03 -0.05 -0.04 1.64 1.73 1jfpA1 LEU 119 HG 0.10 -0.06 0.05 -0.04 1.64 1.70 1jfpA1 LEU 119 HD13 0.08 -0.01 0.13 -0.04 0.93 1.08 1jfpA1 LEU 119 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 1jfpA1 GLY 120 H 0.16 -0.11 -1.17 -0.55 8.43 6.76 1jfpA1 GLY 120 HA2 0.12 0.01 0.34 -0.51 4.01 3.97 1jfpA1 GLY 120 HA3 0.17 0.38 0.41 -0.51 4.01 4.47 1jfpA1 GLY 121 H 0.07 0.85 -0.34 -0.55 8.43 8.47 1jfpA1 GLY 121 HA2 0.14 0.17 0.47 -0.51 4.01 4.27 1jfpA1 GLY 121 HA3 0.02 0.09 0.43 -0.51 4.01 4.04 1jfpA1 GLU 122 H 0.00 0.53 0.18 -0.55 8.60 8.77 1jfpA1 GLU 122 HA -0.00 0.13 0.48 -0.75 4.29 4.14 1jfpA1 GLU 122 HB2 -0.01 0.06 0.06 -0.04 2.09 2.15 1jfpA1 GLU 122 HB3 0.11 -0.15 -0.61 -0.04 1.99 1.30 1jfpA1 GLU 122 HG2 0.21 0.00 -0.02 -0.04 2.34 2.49 1jfpA1 GLU 122 HG3 -0.15 0.07 0.06 -0.04 2.34 2.28 1jfpA1 ILE 123 H 0.13 0.43 -0.35 -0.55 8.25 7.91 1jfpA1 ILE 123 HA 0.40 0.07 -0.08 -0.75 4.18 3.82 1jfpA1 ILE 123 HB 0.12 -0.04 0.15 -0.04 1.89 2.09 1jfpA1 ILE 123 HG12 -0.06 -0.03 0.00 -0.04 1.49 1.36 1jfpA1 ILE 123 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.14 1jfpA1 ILE 123 HG23 0.06 -0.02 -0.34 -0.04 0.93 0.60 1jfpA1 ILE 123 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 1jfpA1 ALA 124 H 0.18 0.15 -0.84 -0.55 8.40 7.33 1jfpA1 ALA 124 HA 0.22 0.03 0.65 -0.75 4.34 4.49 1jfpA1 ALA 124 HB3 0.26 0.07 -0.00 -0.04 1.41 1.70 1jfpA1 LEU 125 H 0.17 0.66 -0.02 -0.55 8.37 8.64 1jfpA1 LEU 125 HA 0.27 0.13 0.53 -0.75 4.35 4.53 1jfpA1 LEU 125 HB2 0.19 0.02 0.18 -0.04 1.64 1.99 1jfpA1 LEU 125 HB3 0.36 0.07 0.12 -0.04 1.64 2.15 1jfpA1 LEU 125 HG 0.01 -0.01 0.12 -0.04 1.64 1.72 1jfpA1 LEU 125 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1jfpA1 LEU 125 HD23 -0.22 0.00 0.00 -0.04 0.89 0.63 1jfpA1 TRP 126 H 0.41 0.73 0.04 -0.55 7.97 8.60 1jfpA1 TRP 126 HA 0.12 0.09 0.39 -0.75 4.62 4.46 1jfpA1 TRP 126 HB2 0.14 0.02 0.02 -0.04 3.23 3.37 1jfpA1 TRP 126 HB3 0.11 -0.05 -0.18 -0.04 3.23 3.07 1jfpA1 TRP 126 HD1 0.11 -0.10 -0.10 -0.04 7.22 7.09 1jfpA1 TRP 126 HE1 0.24 -0.02 -0.02 -0.04 10.20 10.35 1jfpA1 TRP 126 HE3 0.05 0.01 -0.03 -0.04 7.59 7.59 1jfpA1 TRP 126 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.41 1jfpA1 TRP 126 HZ3 0.01 -0.02 -0.11 -0.04 7.13 6.97 1jfpA1 TRP 126 HH2 -0.00 -0.01 -0.06 -0.04 7.19 7.07 1jfpA1 SER 127 H 0.33 0.59 -0.34 -0.55 8.46 8.49 1jfpA1 SER 127 HA 0.31 -0.03 0.39 -0.75 4.49 4.39 1jfpA1 SER 127 HB2 0.19 0.00 0.22 -0.04 3.95 4.32 1jfpA1 SER 127 HB3 0.09 -0.09 0.11 -0.04 3.93 4.00 1jfpA1 LEU 128 H 0.25 0.39 -0.79 -0.55 8.37 7.68 1jfpA1 LEU 128 HA 0.14 0.07 0.88 -0.75 4.35 4.70 1jfpA1 LEU 128 HB2 0.12 -0.05 0.09 -0.04 1.64 1.76 1jfpA1 LEU 128 HB3 0.15 -0.04 -0.04 -0.04 1.64 1.67 1jfpA1 LEU 128 HG 0.25 0.14 0.13 -0.04 1.64 2.11 1jfpA1 LEU 128 HD13 0.19 -0.00 -0.15 -0.04 0.93 0.92 1jfpA1 LEU 128 HD23 0.22 -0.02 -0.12 -0.04 0.89 0.93 1jfpA1 VAL 129 H 0.26 0.92 0.21 -0.55 8.24 9.08 1jfpA1 VAL 129 HA 0.16 0.09 0.54 -0.75 4.13 4.18 1jfpA1 VAL 129 HB 0.19 -0.07 0.08 -0.04 2.12 2.28 1jfpA1 VAL 129 HG13 0.16 0.01 0.03 -0.04 0.97 1.13 1jfpA1 VAL 129 HG23 0.25 -0.03 -0.10 -0.04 0.95 1.03 1jfpA1 VAL 130 H 0.23 0.28 -0.61 -0.55 8.24 7.60 1jfpA1 VAL 130 HA 0.17 0.12 0.56 -0.75 4.13 4.23 1jfpA1 VAL 130 HB 0.22 0.07 0.00 -0.04 2.12 2.37 1jfpA1 VAL 130 HG13 0.18 -0.04 -0.14 -0.04 0.97 0.94 1jfpA1 VAL 130 HG23 0.27 -0.01 -0.06 -0.04 0.95 1.11 1jfpA1 LEU 131 H 0.08 0.31 -0.00 -0.55 8.37 8.21 1jfpA1 LEU 131 HA 0.07 -0.05 0.07 -0.75 4.35 3.69 1jfpA1 LEU 131 HB2 0.04 0.18 0.28 -0.04 1.64 2.10 1jfpA1 LEU 131 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1jfpA1 LEU 131 HG -0.06 -0.10 0.07 -0.04 1.64 1.51 1jfpA1 LEU 131 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1jfpA1 LEU 131 HD23 -0.08 -0.00 0.04 -0.04 0.89 0.81 1jfpA1 ALA 132 H 0.34 0.25 -0.52 -0.55 8.40 7.92 1jfpA1 ALA 132 HA 0.11 -0.07 -0.40 -0.75 4.34 3.22 1jfpA1 ALA 132 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.32 1jfpA1 ILE 133 HA -7.48 -0.01 0.07 -0.75 4.18 -3.99 1jfpA1 ILE 133 HB -0.09 0.00 -0.33 -0.04 1.89 1.42 1jfpA1 ILE 133 HG12 -4.31 0.07 -0.10 -0.04 1.49 -2.88 1jfpA1 ILE 133 HG13 -0.60 -0.00 -0.22 -0.04 1.21 0.35 1jfpA1 ILE 133 HG23 -0.71 0.04 -0.06 -0.04 0.93 0.16 1jfpA1 ILE 133 HD13 -0.79 -0.03 -0.25 -0.04 0.88 -0.23 1jfpA1 GLU 134 H 0.60 0.73 -0.18 -0.55 8.60 9.20 1jfpA1 GLU 134 HA 0.49 -0.47 -0.33 -0.75 4.29 3.22 1jfpA1 GLU 134 HB2 0.09 0.08 -0.02 -0.04 2.09 2.19 1jfpA1 GLU 134 HB3 0.13 -0.03 -0.21 -0.04 1.99 1.84 1jfpA1 GLU 134 HG2 -0.00 -0.17 -0.10 -0.04 2.34 2.03 1jfpA1 GLU 134 HG3 -0.06 0.28 0.06 -0.04 2.34 2.58 1jfpA1 ARG 135 HA -0.10 0.04 0.51 -0.75 4.34 4.04 1jfpA1 ARG 135 HB2 -7.88 0.12 0.33 -0.04 1.90 -5.58 1jfpA1 ARG 135 HB3 3.13 -0.01 0.20 -0.04 1.80 5.08 1jfpA1 ARG 135 HG2 0.26 -0.08 0.23 -0.04 1.67 2.04 1jfpA1 ARG 135 HG3 0.59 0.21 0.21 -0.04 1.67 2.64 1jfpA1 ARG 135 HD2 0.19 0.22 0.20 -0.04 3.22 3.79 1jfpA1 ARG 135 HD3 0.23 -0.15 -0.11 -0.04 3.22 3.15 1jfpA1 TYR 136 H 0.16 0.04 -0.04 -0.55 8.29 7.90 1jfpA1 TYR 136 HA 0.05 0.16 -0.05 -0.75 4.56 3.96 1jfpA1 TYR 136 HB2 0.02 -0.14 -1.19 -0.04 3.06 1.71 1jfpA1 TYR 136 HB3 0.01 0.70 -0.85 -0.04 2.98 2.81 1jfpA1 TYR 136 HD2 -0.01 -0.21 0.50 -0.04 7.15 7.39 1jfpA1 TYR 136 HE2 -0.08 -0.13 -0.02 -0.04 6.85 6.58 1jfpA1 VAL 137 H 0.20 0.61 -0.14 -0.55 8.24 8.36 1jfpA1 VAL 137 HA 0.06 -0.10 0.38 -0.75 4.13 3.71 1jfpA1 VAL 137 HB 0.12 0.18 -0.01 -0.04 2.12 2.36 1jfpA1 VAL 137 HG13 0.08 0.00 -0.05 -0.04 0.97 0.96 1jfpA1 VAL 137 HG23 0.04 -0.03 -0.43 -0.04 0.95 0.49 1jfpA1 VAL 138 H 0.09 0.26 -1.16 -0.55 8.24 6.88 1jfpA1 VAL 138 HA 0.03 -0.02 0.07 -0.75 4.13 3.45 1jfpA1 VAL 138 HB -0.03 -0.21 -0.07 -0.04 2.12 1.77 1jfpA1 VAL 138 HG13 0.00 0.09 -0.14 -0.04 0.97 0.88 1jfpA1 VAL 138 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1jfpA1 VAL 139 H 0.05 0.39 0.35 -0.55 8.24 8.47 1jfpA1 VAL 139 HA -0.01 -0.08 0.50 -0.75 4.13 3.78 1jfpA1 VAL 139 HB 0.07 -0.16 0.20 -0.04 2.12 2.19 1jfpA1 VAL 139 HG13 0.01 -0.01 0.26 -0.04 0.97 1.19 1jfpA1 VAL 139 HG23 -0.00 0.02 0.09 -0.04 0.95 1.01 1jfpA1 CYS 140 H 0.03 0.38 -0.60 -0.55 8.50 7.77 1jfpA1 CYS 140 HA 0.05 0.05 0.54 -0.75 4.58 4.47 1jfpA1 CYS 140 HB2 0.06 0.02 -0.04 -0.04 2.97 2.97 1jfpA1 CYS 140 HB3 0.03 -0.55 0.16 -0.04 2.97 2.57 1jfpA1 LYS 141 H -0.04 0.06 0.16 -0.55 8.42 8.04 1jfpA1 LYS 141 HA 0.02 0.15 0.45 -0.75 4.32 4.19 1jfpA1 LYS 141 HB2 0.02 -0.07 -0.24 -0.04 1.87 1.54 1jfpA1 LYS 141 HB3 0.04 0.07 -0.07 -0.04 1.79 1.79 1jfpA1 LYS 141 HG2 0.07 0.01 -0.12 -0.04 1.46 1.37 1jfpA1 LYS 141 HG3 0.06 0.05 -0.34 -0.04 1.46 1.20 1jfpA1 LYS 141 HD2 -0.08 -0.04 0.04 -0.04 1.69 1.57 1jfpA1 LYS 141 HD3 0.05 -0.07 -0.05 -0.04 1.68 1.56 1jfpA1 LYS 141 HE2 0.31 -0.07 -0.05 -0.04 2.99 3.14 1jfpA1 LYS 141 HE3 0.13 0.01 -0.11 -0.04 2.99 2.98 1jfpA1 PRO 142 HA 0.06 0.10 0.27 -0.51 4.44 4.36 1jfpA1 PRO 142 HB2 0.04 -0.03 -0.47 -0.04 2.28 1.78 1jfpA1 PRO 142 HB3 0.05 0.08 -0.02 -0.04 2.02 2.10 1jfpA1 PRO 142 HG2 0.03 0.09 0.01 -0.04 2.03 2.12 1jfpA1 PRO 142 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1jfpA1 PRO 142 HD2 0.02 0.16 0.07 -0.04 3.68 3.89 1jfpA1 PRO 142 HD3 0.01 0.13 0.19 -0.04 3.65 3.95 1jfpA1 MET 143 H 0.02 0.33 -0.50 -0.55 8.47 7.78 1jfpA1 MET 143 HA 0.01 0.37 0.11 -0.75 4.52 4.25 1jfpA1 MET 143 HB2 -0.06 0.01 -0.26 -0.04 2.15 1.79 1jfpA1 MET 143 HB3 -0.02 0.10 -0.28 -0.04 2.03 1.79 1jfpA1 MET 143 HG2 -0.33 -0.06 0.02 -0.04 2.63 2.22 1jfpA1 MET 143 HG3 -0.16 0.06 -0.11 -0.04 2.56 2.31 1jfpA1 MET 143 HE3 -0.32 0.02 -0.02 -0.04 2.10 1.73 1jfpA1 SER 144 H 0.09 0.85 0.07 -0.55 8.46 8.91 1jfpA1 SER 144 HA 0.12 0.06 -0.35 -0.75 4.49 3.57 1jfpA1 SER 144 HB2 0.06 0.22 0.12 -0.04 3.95 4.30 1jfpA1 SER 144 HB3 0.41 -0.24 -0.21 -0.04 3.93 3.86 1jfpA1 ASN 145 H 0.20 0.07 0.42 -0.55 8.53 8.68 1jfpA1 ASN 145 HA -0.06 0.22 0.53 -0.75 4.76 4.70 1jfpA1 ASN 145 HB2 -0.45 0.01 -0.18 -0.04 2.88 2.22 1jfpA1 ASN 145 HB3 -0.22 -0.22 0.05 -0.04 2.79 2.35 1jfpA1 ASN 145 HD21 -1.51 -0.04 0.01 -0.04 7.03 5.45 1jfpA1 ASN 145 HD22 -0.49 0.04 0.03 -0.04 7.74 7.28 1jfpA1 PHE 146 H 0.29 0.60 0.36 -0.55 8.34 9.04 1jfpA1 PHE 146 HA 0.01 0.22 0.32 -0.75 4.62 4.42 1jfpA1 PHE 146 HB2 -0.03 0.15 0.18 -0.04 3.15 3.41 1jfpA1 PHE 146 HB3 -0.01 0.01 0.21 -0.04 3.06 3.22 1jfpA1 PHE 146 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 1jfpA1 PHE 146 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 1jfpA1 PHE 146 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.19 1jfpA1 ARG 147 H 0.13 -0.15 -0.41 -0.55 8.46 7.47 1jfpA1 ARG 147 HA 0.10 0.27 -0.35 -0.75 4.34 3.60 1jfpA1 ARG 147 HB2 0.10 0.12 0.21 -0.04 1.90 2.30 1jfpA1 ARG 147 HB3 0.24 -0.12 0.01 -0.04 1.80 1.88 1jfpA1 ARG 147 HG2 0.11 -0.29 -0.22 -0.04 1.67 1.23 1jfpA1 ARG 147 HG3 0.07 0.16 -0.05 -0.04 1.67 1.81 1jfpA1 ARG 147 HD2 0.07 0.07 0.03 -0.04 3.22 3.35 1jfpA1 ARG 147 HD3 0.11 -0.05 -0.00 -0.04 3.22 3.24 1jfpA1 PHE 148 H 0.22 0.18 0.21 -0.55 8.34 8.40 1jfpA1 PHE 148 HA -0.00 -0.03 -0.91 -0.75 4.62 2.92 1jfpA1 PHE 148 HB2 -0.01 0.07 -0.00 -0.04 3.15 3.17 1jfpA1 PHE 148 HB3 0.01 0.05 0.10 -0.04 3.06 3.17 1jfpA1 PHE 148 HD2 -0.02 -0.04 -0.03 -0.04 7.28 7.15 1jfpA1 PHE 148 HE2 -0.02 0.06 -0.05 -0.04 7.38 7.33 1jfpA1 PHE 148 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 1jfpA1 GLY 149 H 0.17 0.24 0.53 -0.55 8.43 8.83 1jfpA1 GLY 149 HA2 -0.07 0.03 0.48 -0.51 4.01 3.94 1jfpA1 GLY 149 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1jfpA1 GLU 150 H 0.07 0.06 -0.63 -0.55 8.60 7.55 1jfpA1 GLU 150 HA 0.02 0.16 0.47 -0.75 4.29 4.19 1jfpA1 GLU 150 HB2 0.06 -0.07 -0.05 -0.04 2.09 1.98 1jfpA1 GLU 150 HB3 -0.09 0.07 -0.14 -0.04 1.99 1.80 1jfpA1 GLU 150 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 1jfpA1 GLU 150 HG3 -0.00 -0.10 0.13 -0.04 2.34 2.33 1jfpA1 ASN 151 H -0.17 0.77 0.02 -0.55 8.53 8.61 1jfpA1 ASN 151 HA -0.50 0.05 0.44 -0.75 4.76 3.99 1jfpA1 ASN 151 HB2 -0.10 0.12 -0.11 -0.04 2.88 2.75 1jfpA1 ASN 151 HB3 0.02 0.22 -0.21 -0.04 2.79 2.78 1jfpA1 ASN 151 HD21 0.31 -0.05 -0.22 -0.04 7.03 7.03 1jfpA1 HIS 152 H -0.46 0.26 0.10 -0.55 8.41 7.76 1jfpA1 HIS 152 HA -0.53 -0.11 0.10 -0.75 4.63 3.34 1jfpA1 HIS 152 HB2 -0.85 0.07 -0.04 -0.04 3.26 2.41 1jfpA1 HIS 152 HB3 -0.36 0.04 0.13 -0.04 3.20 2.97 1jfpA1 HIS 152 HD2 -0.11 0.07 -0.05 -0.04 6.97 6.84 1jfpA1 HIS 152 HE1 0.06 0.02 -0.00 -0.04 7.75 7.79 1jfpA1 ALA 153 H -0.21 0.01 -0.58 -0.55 8.40 7.07 1jfpA1 ALA 153 HA -0.21 -0.18 0.22 -0.75 4.34 3.42 1jfpA1 ALA 153 HB3 0.16 0.13 -0.05 -0.04 1.41 1.61 1jfpA1 ILE 154 H -0.08 0.61 0.14 -0.55 8.25 8.36 1jfpA1 ILE 154 HA -0.19 0.23 0.73 -0.75 4.18 4.19 1jfpA1 ILE 154 HB -0.11 0.11 0.26 -0.04 1.89 2.10 1jfpA1 ILE 154 HG12 -0.01 0.03 0.12 -0.04 1.49 1.59 1jfpA1 ILE 154 HG13 -0.02 0.00 0.13 -0.04 1.21 1.28 1jfpA1 ILE 154 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.61 1jfpA1 ILE 154 HD13 0.06 0.04 0.15 -0.04 0.88 1.08 1jfpA1 MET 155 H -0.24 0.52 0.26 -0.55 8.47 8.46 1jfpA1 MET 155 HA -0.30 0.20 -0.03 -0.75 4.52 3.64 1jfpA1 MET 155 HB2 -0.29 0.04 0.23 -0.04 2.15 2.09 1jfpA1 MET 155 HB3 -0.34 0.05 0.09 -0.04 2.03 1.79 1jfpA1 MET 155 HG2 -0.19 0.01 0.08 -0.04 2.63 2.49 1jfpA1 MET 155 HG3 -0.15 0.03 -0.01 -0.04 2.56 2.39 1jfpA1 MET 155 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 1jfpA1 GLY 156 H -0.40 -0.09 -1.65 -0.55 8.43 5.75 1jfpA1 GLY 156 HA2 -0.85 0.09 0.55 -0.51 4.01 3.30 1jfpA1 GLY 156 HA3 -0.36 0.39 0.12 -0.51 4.01 3.66 1jfpA1 VAL 157 H -0.45 0.36 -0.44 -0.55 8.24 7.15 1jfpA1 VAL 157 HA -0.53 0.14 0.90 -0.75 4.13 3.88 1jfpA1 VAL 157 HB -0.35 0.07 0.08 -0.04 2.12 1.87 1jfpA1 VAL 157 HG13 -0.16 -0.01 0.02 -0.04 0.97 0.77 1jfpA1 VAL 157 HG23 -0.72 0.01 0.13 -0.04 0.95 0.34 1jfpA1 ALA 158 H -0.55 0.19 -0.62 -0.55 8.40 6.87 1jfpA1 ALA 158 HA -1.93 0.13 0.91 -0.75 4.34 2.69 1jfpA1 ALA 158 HB3 -0.51 0.03 0.06 -0.04 1.41 0.96 1jfpA1 PHE 159 H -0.38 -0.13 -0.53 -0.55 8.34 6.75 1jfpA1 PHE 159 HA -0.20 0.13 0.79 -0.75 4.62 4.59 1jfpA1 PHE 159 HB2 0.02 0.15 0.07 -0.04 3.15 3.35 1jfpA1 PHE 159 HB3 0.16 0.00 0.08 -0.04 3.06 3.26 1jfpA1 PHE 159 HD2 -0.16 0.03 -0.04 -0.04 7.28 7.06 1jfpA1 PHE 159 HE2 -0.35 0.01 -0.03 -0.04 7.38 6.96 1jfpA1 PHE 159 HZ -0.23 -0.02 -0.03 -0.04 7.32 7.00 1jfpA1 THR 160 H -0.43 0.56 -0.43 -0.55 8.28 7.43 1jfpA1 THR 160 HA -0.97 0.15 -0.04 -0.75 4.39 2.78 1jfpA1 THR 160 HB -0.41 0.16 0.23 -0.04 4.32 4.26 1jfpA1 THR 160 HG23 -0.28 -0.02 -0.15 -0.04 1.22 0.73 1jfpA1 TRP 161 H -0.50 0.34 -0.10 -0.55 7.97 7.16 1jfpA1 TRP 161 HA -0.04 0.05 0.67 -0.75 4.62 4.54 1jfpA1 TRP 161 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 1jfpA1 TRP 161 HB3 -0.05 0.07 0.08 -0.04 3.23 3.29 1jfpA1 TRP 161 HD1 0.00 -0.04 -0.31 -0.04 7.22 6.83 1jfpA1 TRP 161 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1jfpA1 TRP 161 HE3 -0.08 -0.01 0.05 -0.04 7.59 7.51 1jfpA1 TRP 161 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1jfpA1 TRP 161 HZ3 -0.08 -0.01 -0.06 -0.04 7.13 6.95 1jfpA1 TRP 161 HH2 -0.04 -0.02 -0.06 -0.04 7.19 7.02 1jfpA1 VAL 162 H -0.36 0.18 -0.79 -0.55 8.24 6.72 1jfpA1 VAL 162 HA 0.12 0.07 0.61 -0.75 4.13 4.18 1jfpA1 VAL 162 HB -0.09 -0.08 0.05 -0.04 2.12 1.96 1jfpA1 VAL 162 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.87 1jfpA1 VAL 162 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1jfpA1 MET 163 H 0.09 0.62 -0.25 -0.55 8.47 8.38 1jfpA1 MET 163 HA 0.18 -0.06 0.62 -0.75 4.52 4.51 1jfpA1 MET 163 HB2 0.60 0.10 0.18 -0.04 2.15 2.99 1jfpA1 MET 163 HB3 0.54 -0.02 0.14 -0.04 2.03 2.64 1jfpA1 MET 163 HG2 0.29 0.01 -0.12 -0.04 2.63 2.77 1jfpA1 MET 163 HG3 0.33 0.02 0.01 -0.04 2.56 2.88 1jfpA1 MET 163 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.97 1jfpA1 ALA 164 H 0.14 0.22 -0.47 -0.55 8.40 7.75 1jfpA1 ALA 164 HA 0.05 0.14 0.67 -0.75 4.34 4.45 1jfpA1 ALA 164 HB3 0.11 0.04 -0.02 -0.04 1.41 1.50 1jfpA1 LEU 165 H 0.15 0.41 0.12 -0.55 8.37 8.51 1jfpA1 LEU 165 HA 0.04 0.14 0.57 -0.75 4.35 4.35 1jfpA1 LEU 165 HB2 0.14 0.01 0.16 -0.04 1.64 1.92 1jfpA1 LEU 165 HB3 0.14 0.11 0.15 -0.04 1.64 2.01 1jfpA1 LEU 165 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 1jfpA1 LEU 165 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 1jfpA1 LEU 165 HD23 0.09 -0.00 0.02 -0.04 0.89 0.95 1jfpA1 ALA 166 H 0.10 -0.08 -0.25 -0.55 8.40 7.63 1jfpA1 ALA 166 HA 0.05 0.11 1.06 -0.75 4.34 4.81 1jfpA1 ALA 166 HB3 0.09 0.03 0.21 -0.04 1.41 1.69 1jfpA1 CYS 167 H 0.07 -0.09 -0.76 -0.55 8.50 7.17 1jfpA1 CYS 167 HA -0.03 0.14 0.06 -0.75 4.58 4.00 1jfpA1 CYS 167 HB2 0.00 0.07 0.28 -0.04 2.97 3.28 1jfpA1 CYS 167 HB3 -0.09 -0.00 0.26 -0.04 2.97 3.10 1jfpA1 ALA 168 H -0.01 -0.08 -0.94 -0.55 8.40 6.83 1jfpA1 ALA 168 HA -0.14 0.20 0.48 -0.75 4.34 4.12 1jfpA1 ALA 168 HB3 -0.02 0.08 0.04 -0.04 1.41 1.47 1jfpA1 ALA 169 H -0.01 0.60 -0.13 -0.55 8.40 8.31 1jfpA1 ALA 169 HA -0.05 0.02 0.12 -0.75 4.34 3.68 1jfpA1 ALA 169 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1jfpA1 PRO 170 HA -0.18 0.20 0.61 -0.51 4.44 4.56 1jfpA1 PRO 170 HB2 -0.26 0.08 0.07 -0.04 2.28 2.13 1jfpA1 PRO 170 HB3 -0.39 0.04 0.00 -0.04 2.02 1.63 1jfpA1 PRO 170 HG2 0.06 0.09 0.03 -0.04 2.03 2.18 1jfpA1 PRO 170 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 1jfpA1 PRO 170 HD2 -0.06 0.07 -0.31 -0.04 3.68 3.34 1jfpA1 PRO 170 HD3 0.01 0.10 -0.01 -0.04 3.65 3.71 1jfpA1 PRO 171 HA -0.22 0.09 0.35 -0.51 4.44 4.15 1jfpA1 PRO 171 HB2 -0.15 -0.04 -1.34 -0.04 2.28 0.70 1jfpA1 PRO 171 HB3 -0.22 0.31 -0.29 -0.04 2.02 1.78 1jfpA1 PRO 171 HG2 -0.08 0.06 -0.14 -0.04 2.03 1.84 1jfpA1 PRO 171 HG3 -0.17 0.12 0.03 -0.04 2.03 1.96 1jfpA1 PRO 171 HD2 -0.09 0.13 0.09 -0.04 3.68 3.78 1jfpA1 PRO 171 HD3 -0.17 0.12 0.14 -0.04 3.65 3.70 1jfpA1 LEU 172 H -0.25 0.72 0.04 -0.55 8.37 8.34 1jfpA1 LEU 172 HA -0.95 0.04 0.73 -0.75 4.35 3.41 1jfpA1 LEU 172 HB2 -0.13 0.20 0.12 -0.04 1.64 1.79 1jfpA1 LEU 172 HB3 0.03 -0.09 0.07 -0.04 1.64 1.60 1jfpA1 LEU 172 HG -0.10 0.06 0.13 -0.04 1.64 1.69 1jfpA1 LEU 172 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1jfpA1 LEU 172 HD23 0.16 -0.01 -0.01 -0.04 0.89 1.00 1jfpA1 VAL 173 H -0.27 0.85 0.15 -0.55 8.24 8.42 1jfpA1 VAL 173 HA -0.29 -0.12 0.41 -0.75 4.13 3.37 1jfpA1 VAL 173 HB -0.16 0.45 0.28 -0.04 2.12 2.65 1jfpA1 VAL 173 HG13 -0.13 0.00 -0.02 -0.04 0.97 0.78 1jfpA1 VAL 173 HG23 -0.11 -0.04 0.02 -0.04 0.95 0.78 1jfpA1 GLY 174 H -0.32 0.23 -1.05 -0.55 8.43 6.75 1jfpA1 GLY 174 HA2 -0.12 0.18 0.41 -0.51 4.01 3.97 1jfpA1 GLY 174 HA3 -0.18 0.10 -0.20 -0.51 4.01 3.22 1jfpA1 TRP 175 H -0.42 0.63 -0.10 -0.55 7.97 7.52 1jfpA1 TRP 175 HA 0.11 -0.21 -0.11 -0.75 4.62 3.66 1jfpA1 TRP 175 HB2 0.07 -0.06 0.06 -0.04 3.23 3.25 1jfpA1 TRP 175 HB3 0.06 0.23 0.26 -0.04 3.23 3.75 1jfpA1 TRP 175 HD1 0.21 -0.11 -0.47 -0.04 7.22 6.80 1jfpA1 TRP 175 HE1 0.07 -0.06 0.00 -0.04 10.20 10.17 1jfpA1 TRP 175 HE3 0.09 0.16 0.12 -0.04 7.59 7.91 1jfpA1 TRP 175 HZ2 0.06 0.26 0.14 -0.04 7.44 7.85 1jfpA1 TRP 175 HZ3 0.22 0.04 0.07 -0.04 7.13 7.42 1jfpA1 TRP 175 HH2 0.07 -0.02 0.09 -0.04 7.19 7.28 1jfpA1 SER 176 H -0.84 0.84 -0.24 -0.55 8.46 7.68 1jfpA1 SER 176 HA 0.06 0.10 0.87 -0.75 4.49 4.76 1jfpA1 SER 176 HB2 -0.06 -0.01 0.17 -0.04 3.95 4.00 1jfpA1 SER 176 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1jfpA1 ARG 177 H -0.11 0.32 -1.42 -0.55 8.46 6.70 1jfpA1 ARG 177 HA -0.13 0.12 0.73 -0.75 4.34 4.31 1jfpA1 ARG 177 HB2 -0.08 0.15 0.06 -0.04 1.90 1.98 1jfpA1 ARG 177 HB3 0.01 -0.03 -0.22 -0.04 1.80 1.51 1jfpA1 ARG 177 HG2 -0.08 -0.03 0.07 -0.04 1.67 1.59 1jfpA1 ARG 177 HG3 -0.08 0.00 0.00 -0.04 1.67 1.56 1jfpA1 ARG 177 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.01 1jfpA1 ARG 177 HD3 0.00 -0.05 -0.16 -0.04 3.22 2.97 1jfpA1 TYR 178 H 0.08 0.22 -0.37 -0.55 8.29 7.68 1jfpA1 TYR 178 HA 0.18 0.13 0.50 -0.75 4.56 4.62 1jfpA1 TYR 178 HB2 0.11 0.05 -0.57 -0.04 3.06 2.61 1jfpA1 TYR 178 HB3 0.18 0.14 -0.12 -0.04 2.98 3.15 1jfpA1 TYR 178 HD2 0.19 0.01 -0.01 -0.04 7.15 7.30 1jfpA1 TYR 178 HE2 0.12 -0.00 -0.03 -0.04 6.85 6.90 1jfpA1 ILE 179 H 0.37 0.37 0.26 -0.55 8.25 8.70 1jfpA1 ILE 179 HA 0.16 -0.07 -0.15 -0.75 4.18 3.36 1jfpA1 ILE 179 HB 0.02 -0.05 -0.42 -0.04 1.89 1.39 1jfpA1 ILE 179 HG12 -0.09 0.20 -0.00 -0.04 1.49 1.55 1jfpA1 ILE 179 HG13 -0.27 -0.22 0.07 -0.04 1.21 0.75 1jfpA1 ILE 179 HG23 -0.06 0.08 -0.07 -0.04 0.93 0.84 1jfpA1 ILE 179 HD13 -0.09 0.01 -0.22 -0.04 0.88 0.54 1jfpA1 PRO 180 HA 0.38 0.14 0.14 -0.51 4.44 4.59 1jfpA1 PRO 180 HB2 0.20 0.04 -0.12 -0.04 2.28 2.36 1jfpA1 PRO 180 HB3 0.14 0.18 -0.18 -0.04 2.02 2.12 1jfpA1 PRO 180 HG2 0.27 0.39 -0.65 -0.04 2.03 2.00 1jfpA1 PRO 180 HG3 0.13 0.08 -0.30 -0.04 2.03 1.91 1jfpA1 PRO 180 HD2 0.32 0.12 -1.48 -0.04 3.68 2.60 1jfpA1 PRO 180 HD3 0.21 0.10 -0.14 -0.04 3.65 3.78 1jfpA1 GLU 181 H 0.27 0.11 0.26 -0.55 8.60 8.70 1jfpA1 GLU 181 HA 0.21 0.11 0.58 -0.75 4.29 4.44 1jfpA1 GLU 181 HB2 0.48 0.24 0.20 -0.04 2.09 2.98 1jfpA1 GLU 181 HB3 0.18 -0.03 0.20 -0.04 1.99 2.30 1jfpA1 GLU 181 HG2 -0.01 0.09 0.07 -0.04 2.34 2.45 1jfpA1 GLU 181 HG3 -0.07 0.01 0.17 -0.04 2.34 2.41 1jfpA1 GLY 182 H 0.07 0.73 -1.12 -0.55 8.43 7.56 1jfpA1 GLY 182 HA2 -0.01 0.07 -0.11 -0.51 4.01 3.45 1jfpA1 GLY 182 HA3 -0.04 0.18 -0.15 -0.51 4.01 3.49 1jfpA1 MET 183 H -0.70 0.23 -0.16 -0.55 8.47 7.29 1jfpA1 MET 183 HA -0.14 -0.04 0.78 -0.75 4.52 4.36 1jfpA1 MET 183 HB2 -0.10 0.07 -0.02 -0.04 2.15 2.06 1jfpA1 MET 183 HB3 -0.20 0.07 -0.16 -0.04 2.03 1.70 1jfpA1 MET 183 HG2 -1.08 -0.01 0.03 -0.04 2.63 1.52 1jfpA1 MET 183 HG3 -0.35 0.03 0.05 -0.04 2.56 2.25 1jfpA1 MET 183 HE3 0.12 0.01 0.01 -0.04 2.10 2.20 1jfpA1 GLN 184 H -0.06 0.27 -0.84 -0.55 8.47 7.30 1jfpA1 GLN 184 HA 0.01 0.07 0.04 -0.75 4.36 3.71 1jfpA1 GLN 184 HB2 0.15 -0.23 0.02 -0.04 2.15 2.05 1jfpA1 GLN 184 HB3 0.30 0.24 0.00 -0.04 2.02 2.52 1jfpA1 GLN 184 HG2 0.07 0.12 0.11 -0.04 2.40 2.65 1jfpA1 GLN 184 HG3 0.06 -0.01 -0.37 -0.04 2.39 2.02 1jfpA1 GLN 184 HE21 0.40 0.20 0.20 -0.04 6.97 7.73 1jfpA1 GLN 184 HE22 0.00 0.18 0.12 -0.04 7.69 7.95 1jfpA1 CYS 185 H -0.01 0.13 -0.04 -0.55 8.50 8.03 1jfpA1 CYS 185 HA -0.14 0.03 0.31 -0.75 4.58 4.02 1jfpA1 CYS 185 HB2 -0.10 0.01 -0.09 -0.04 2.97 2.74 1jfpA1 CYS 185 HB3 -0.19 -0.05 0.13 -0.04 2.97 2.82 1jfpA1 SER 186 H -0.06 0.32 0.04 -0.55 8.46 8.21 1jfpA1 SER 186 HA -0.05 0.11 -0.09 -0.75 4.49 3.70 1jfpA1 SER 186 HB2 -0.05 -0.19 0.15 -0.04 3.95 3.82 1jfpA1 SER 186 HB3 -0.04 -0.01 0.15 -0.04 3.93 3.98 1jfpA1 CYS 187 H -0.02 0.20 -0.10 -0.55 8.50 8.03 1jfpA1 CYS 187 HA -0.06 -0.09 0.14 -0.75 4.58 3.82 1jfpA1 CYS 187 HB2 -0.00 0.07 -0.02 -0.04 2.97 2.97 1jfpA1 CYS 187 HB3 -0.01 0.05 0.14 -0.04 2.97 3.12 1jfpA1 GLY 188 H -0.09 0.46 -0.55 -0.55 8.43 7.70 1jfpA1 GLY 188 HA2 -0.04 0.16 0.52 -0.51 4.01 4.14 1jfpA1 GLY 188 HA3 -0.04 0.13 -0.11 -0.51 4.01 3.48 1jfpA1 ILE 189 H -0.03 0.34 0.16 -0.55 8.25 8.17 1jfpA1 ILE 189 HA 0.04 0.06 0.74 -0.75 4.18 4.27 1jfpA1 ILE 189 HB 0.02 -0.05 -0.03 -0.04 1.89 1.79 1jfpA1 ILE 189 HG12 0.02 0.06 -0.20 -0.04 1.49 1.32 1jfpA1 ILE 189 HG13 0.00 0.01 -0.51 -0.04 1.21 0.67 1jfpA1 ILE 189 HG23 0.11 0.03 -0.36 -0.04 0.93 0.66 1jfpA1 ILE 189 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.74 1jfpA1 ASP 190 H -0.11 0.15 0.11 -0.55 8.40 8.01 1jfpA1 ASP 190 HA 0.04 -0.07 0.14 -0.75 4.63 3.98 1jfpA1 ASP 190 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1jfpA1 ASP 190 HB3 -0.04 0.02 -0.14 -0.04 2.70 2.50 1jfpA1 TYR 191 H 0.07 0.51 0.21 -0.55 8.29 8.53 1jfpA1 TYR 191 HA 0.11 0.13 -0.10 -0.75 4.56 3.95 1jfpA1 TYR 191 HB2 0.09 -0.06 -0.19 -0.04 3.06 2.86 1jfpA1 TYR 191 HB3 0.09 0.18 -0.08 -0.04 2.98 3.13 1jfpA1 TYR 191 HD2 0.10 0.14 -0.01 -0.04 7.15 7.34 1jfpA1 TYR 191 HE2 0.12 0.02 0.01 -0.04 6.85 6.95 1jfpA1 TYR 192 H 0.25 0.49 0.18 -0.55 8.29 8.65 1jfpA1 TYR 192 HA 0.00 0.10 0.36 -0.75 4.56 4.27 1jfpA1 TYR 192 HB2 0.07 0.08 0.23 -0.04 3.06 3.40 1jfpA1 TYR 192 HB3 0.03 0.09 0.17 -0.04 2.98 3.23 1jfpA1 TYR 192 HD2 0.01 -0.01 0.05 -0.04 7.15 7.15 1jfpA1 TYR 192 HE2 0.12 0.08 -0.03 -0.04 6.85 6.98 1jfpA1 THR 193 H 0.12 0.00 -0.51 -0.55 8.28 7.35 1jfpA1 THR 193 HA -0.01 -0.02 -0.43 -0.75 4.39 3.17 1jfpA1 THR 193 HB 0.02 0.01 -0.19 -0.04 4.32 4.12 1jfpA1 THR 193 HG23 0.07 0.00 -0.08 -0.04 1.22 1.17 1jfpA1 PRO 194 HA -0.14 0.11 0.75 -0.51 4.44 4.65 1jfpA1 PRO 194 HB2 0.14 0.02 0.22 -0.04 2.28 2.63 1jfpA1 PRO 194 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1jfpA1 PRO 194 HG2 0.14 0.32 0.18 -0.04 2.03 2.63 1jfpA1 PRO 194 HG3 0.06 -0.01 0.07 -0.04 2.03 2.11 1jfpA1 PRO 194 HD2 0.06 -0.01 0.03 -0.04 3.68 3.72 1jfpA1 PRO 194 HD3 0.02 0.13 -0.17 -0.04 3.65 3.59 1jfpA1 HIS 195 H 0.17 0.69 -0.29 -0.55 8.41 8.44 1jfpA1 HIS 195 HA 0.02 0.15 0.42 -0.75 4.63 4.46 1jfpA1 HIS 195 HB2 -0.06 0.09 0.12 -0.04 3.26 3.38 1jfpA1 HIS 195 HB3 -0.03 -0.17 -0.05 -0.04 3.20 2.91 1jfpA1 HIS 195 HD2 0.02 0.29 -0.39 -0.04 6.97 6.85 1jfpA1 HIS 195 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1jfpA1 GLU 196 H -0.05 0.97 0.27 -0.55 8.60 9.25 1jfpA1 GLU 196 HA -0.12 0.17 0.66 -0.75 4.29 4.25 1jfpA1 GLU 196 HB2 -0.24 -0.00 0.10 -0.04 2.09 1.91 1jfpA1 GLU 196 HB3 -0.28 0.10 0.15 -0.04 1.99 1.92 1jfpA1 GLU 196 HG2 -1.09 0.13 0.04 -0.04 2.34 1.38 1jfpA1 GLU 196 HG3 -0.61 -0.00 0.14 -0.04 2.34 1.83 1jfpA1 GLU 197 H 0.03 0.29 -0.48 -0.55 8.60 7.89 1jfpA1 GLU 197 HA -0.02 -0.11 0.65 -0.75 4.29 4.06 1jfpA1 GLU 197 HB2 0.02 0.11 -0.07 -0.04 2.09 2.10 1jfpA1 GLU 197 HB3 0.01 -0.02 -0.44 -0.04 1.99 1.50 1jfpA1 GLU 197 HG2 0.06 0.05 0.01 -0.04 2.34 2.42 1jfpA1 GLU 197 HG3 0.04 0.06 -0.04 -0.04 2.34 2.35 1jfpA1 THR 198 H 0.03 0.17 0.04 -0.55 8.28 7.96 1jfpA1 THR 198 HA -0.01 0.17 0.08 -0.75 4.39 3.87 1jfpA1 THR 198 HB -0.02 0.06 0.01 -0.04 4.32 4.32 1jfpA1 THR 198 HG23 -0.00 0.02 0.11 -0.04 1.22 1.31 1jfpA1 ASN 199 H -0.03 0.18 -0.33 -0.55 8.53 7.81 1jfpA1 ASN 199 HA 0.00 0.28 -0.21 -0.75 4.76 4.08 1jfpA1 ASN 199 HB2 -0.10 -0.01 -0.12 -0.04 2.88 2.62 1jfpA1 ASN 199 HB3 0.05 0.05 -0.10 -0.04 2.79 2.75 1jfpA1 ASN 199 HD21 -0.04 -0.13 -0.20 -0.04 7.03 6.62 1jfpA1 ASN 199 HD22 0.01 0.69 0.10 -0.04 7.74 8.50 1jfpA1 ASN 200 H -0.12 0.50 0.06 -0.55 8.53 8.42 1jfpA1 ASN 200 HA -0.44 0.00 0.94 -0.75 4.76 4.51 1jfpA1 ASN 200 HB2 0.10 0.25 0.17 -0.04 2.88 3.36 1jfpA1 ASN 200 HB3 -0.06 -0.07 0.13 -0.04 2.79 2.75 1jfpA1 ASN 200 HD21 -0.05 0.01 -0.62 -0.04 7.03 6.33 1jfpA1 ASN 200 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.57 1jfpA1 GLU 201 H -0.07 0.30 -0.06 -0.55 8.60 8.22 1jfpA1 GLU 201 HA -0.07 0.27 -0.01 -0.75 4.29 3.73 1jfpA1 GLU 201 HB2 -0.01 -0.11 0.02 -0.04 2.09 1.96 1jfpA1 GLU 201 HB3 -0.00 0.10 -0.20 -0.04 1.99 1.85 1jfpA1 GLU 201 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 1jfpA1 GLU 201 HG3 0.03 -0.01 0.10 -0.04 2.34 2.42 1jfpA1 SER 202 H -0.09 0.18 -1.08 -0.55 8.46 6.93 1jfpA1 SER 202 HA -0.04 -0.18 -0.22 -0.75 4.49 3.29 1jfpA1 SER 202 HB2 0.03 0.05 -0.04 -0.04 3.95 3.95 1jfpA1 SER 202 HB3 0.16 -0.08 0.02 -0.04 3.93 3.99 1jfpA1 PHE 203 H -0.71 0.38 0.09 -0.55 8.34 7.54 1jfpA1 PHE 203 HA 0.07 0.05 -0.62 -0.75 4.62 3.36 1jfpA1 PHE 203 HB2 -0.02 -0.09 0.11 -0.04 3.15 3.11 1jfpA1 PHE 203 HB3 -0.00 0.28 0.29 -0.04 3.06 3.59 1jfpA1 PHE 203 HD2 -0.10 0.06 -0.02 -0.04 7.28 7.19 1jfpA1 PHE 203 HE2 -0.16 -0.01 -0.03 -0.04 7.38 7.13 1jfpA1 PHE 203 HZ -0.31 0.00 0.04 -0.04 7.32 7.01 1jfpA1 VAL 204 H -0.87 0.37 0.18 -0.55 8.24 7.36 1jfpA1 VAL 204 HA -0.77 -0.08 0.49 -0.75 4.13 3.02 1jfpA1 VAL 204 HB -0.17 0.16 0.11 -0.04 2.12 2.19 1jfpA1 VAL 204 HG13 -0.00 -0.04 0.11 -0.04 0.97 1.00 1jfpA1 VAL 204 HG23 -0.42 -0.04 0.13 -0.04 0.95 0.58 1jfpA1 ILE 205 H -0.11 0.42 -0.27 -0.55 8.25 7.75 1jfpA1 ILE 205 HA -0.45 -0.08 -0.46 -0.75 4.18 2.43 1jfpA1 ILE 205 HB -0.07 0.17 -0.22 -0.04 1.89 1.73 1jfpA1 ILE 205 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 1jfpA1 ILE 205 HG13 -0.00 -0.18 -0.14 -0.04 1.21 0.85 1jfpA1 ILE 205 HG23 0.01 0.07 0.19 -0.04 0.93 1.16 1jfpA1 ILE 205 HD13 0.10 0.03 -0.03 -0.04 0.88 0.94 1jfpA1 TYR 206 H -0.18 0.34 -0.25 -0.55 8.29 7.65 1jfpA1 TYR 206 HA -0.02 0.10 0.52 -0.75 4.56 4.41 1jfpA1 TYR 206 HB2 -0.00 0.06 -0.38 -0.04 3.06 2.70 1jfpA1 TYR 206 HB3 0.07 0.03 -0.12 -0.04 2.98 2.92 1jfpA1 TYR 206 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 1jfpA1 TYR 206 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 1jfpA1 MET 207 H 0.07 0.56 0.16 -0.55 8.47 8.70 1jfpA1 MET 207 HA 0.04 0.20 0.40 -0.75 4.52 4.40 1jfpA1 MET 207 HB2 0.03 0.01 0.21 -0.04 2.15 2.35 1jfpA1 MET 207 HB3 -0.20 -0.02 0.26 -0.04 2.03 2.03 1jfpA1 MET 207 HG2 -0.20 -0.02 0.13 -0.04 2.63 2.51 1jfpA1 MET 207 HG3 -0.10 0.01 0.21 -0.04 2.56 2.64 1jfpA1 MET 207 HE3 0.21 0.02 0.09 -0.04 2.10 2.38 1jfpA1 PHE 208 H -0.88 0.19 0.05 -0.55 8.34 7.15 1jfpA1 PHE 208 HA 0.02 0.04 -0.50 -0.75 4.62 3.42 1jfpA1 PHE 208 HB2 -0.09 -0.08 -0.08 -0.04 3.15 2.86 1jfpA1 PHE 208 HB3 -0.02 -0.03 -0.33 -0.04 3.06 2.64 1jfpA1 PHE 208 HD2 -0.14 0.02 -0.02 -0.04 7.28 7.09 1jfpA1 PHE 208 HE2 -0.73 0.04 0.01 -0.04 7.38 6.66 1jfpA1 PHE 208 HZ -0.25 -0.00 0.08 -0.04 7.32 7.11 1jfpA1 VAL 209 H 0.03 0.14 -0.24 -0.55 8.24 7.62 1jfpA1 VAL 209 HA -0.05 0.05 0.24 -0.75 4.13 3.62 1jfpA1 VAL 209 HB -0.41 0.04 -0.02 -0.04 2.12 1.69 1jfpA1 VAL 209 HG13 -0.59 0.04 0.04 -0.04 0.97 0.42 1jfpA1 VAL 209 HG23 -0.24 -0.00 0.05 -0.04 0.95 0.72 1jfpA1 VAL 210 H -0.03 0.69 0.31 -0.55 8.24 8.66 1jfpA1 VAL 210 HA -0.07 0.19 0.44 -0.75 4.13 3.94 1jfpA1 VAL 210 HB -0.13 -0.09 0.04 -0.04 2.12 1.90 1jfpA1 VAL 210 HG13 -0.11 0.01 0.03 -0.04 0.97 0.86 1jfpA1 VAL 210 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 1jfpA1 HIS 211 H 0.17 0.83 0.16 -0.55 8.41 9.02 1jfpA1 HIS 211 HA -0.09 0.07 -0.03 -0.75 4.63 3.83 1jfpA1 HIS 211 HB2 0.04 0.10 0.19 -0.04 3.26 3.55 1jfpA1 HIS 211 HB3 0.10 0.06 -0.10 -0.04 3.20 3.21 1jfpA1 HIS 211 HD2 -0.17 0.04 0.09 -0.04 6.97 6.88 1jfpA1 HIS 211 HE1 0.15 0.02 0.05 -0.04 7.75 7.93 1jfpA1 PHE 212 H 0.23 -0.01 -0.32 -0.55 8.34 7.68 1jfpA1 PHE 212 HA -0.03 0.22 0.06 -0.75 4.62 4.11 1jfpA1 PHE 212 HB2 0.02 -0.01 -0.13 -0.04 3.15 2.99 1jfpA1 PHE 212 HB3 -0.21 -0.05 0.05 -0.04 3.06 2.81 1jfpA1 PHE 212 HD2 0.01 -0.01 0.10 -0.04 7.28 7.34 1jfpA1 PHE 212 HE2 0.20 -0.01 0.07 -0.04 7.38 7.60 1jfpA1 PHE 212 HZ 0.27 0.01 0.09 -0.04 7.32 7.65 1jfpA1 ILE 213 H -0.04 0.41 -0.50 -0.55 8.25 7.57 1jfpA1 ILE 213 HA -0.09 0.14 0.71 -0.75 4.18 4.19 1jfpA1 ILE 213 HB -0.08 0.05 0.08 -0.04 1.89 1.90 1jfpA1 ILE 213 HG12 0.05 -0.30 -0.68 -0.04 1.49 0.52 1jfpA1 ILE 213 HG13 -0.01 0.28 -0.42 -0.04 1.21 1.02 1jfpA1 ILE 213 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 1jfpA1 ILE 213 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.62 1jfpA1 ILE 214 H -0.18 0.31 0.11 -0.55 8.25 7.93 1jfpA1 ILE 214 HA -0.20 0.09 0.88 -0.75 4.18 4.20 1jfpA1 ILE 214 HB -0.22 -0.07 0.15 -0.04 1.89 1.71 1jfpA1 ILE 214 HG12 -0.14 -0.02 0.11 -0.04 1.49 1.40 1jfpA1 ILE 214 HG13 -0.19 0.13 0.00 -0.04 1.21 1.11 1jfpA1 ILE 214 HG23 -0.15 0.01 -0.01 -0.04 0.93 0.74 1jfpA1 ILE 214 HD13 -0.17 -0.00 -0.00 -0.04 0.88 0.66 1jfpA1 PRO 215 HA -0.35 0.16 0.91 -0.51 4.44 4.65 1jfpA1 PRO 215 HB2 -0.27 0.06 -0.23 -0.04 2.28 1.79 1jfpA1 PRO 215 HB3 -0.26 -0.30 -0.60 -0.04 2.02 0.82 1jfpA1 PRO 215 HG2 -0.31 0.26 -0.13 -0.04 2.03 1.82 1jfpA1 PRO 215 HG3 -0.21 -0.04 -0.31 -0.04 2.03 1.43 1jfpA1 PRO 215 HD2 -0.50 0.27 -0.56 -0.04 3.68 2.86 1jfpA1 PRO 215 HD3 -0.23 -0.28 -0.29 -0.04 3.65 2.81 1jfpA1 LEU 216 HA -0.32 -0.01 0.49 -0.75 4.35 3.75 1jfpA1 LEU 216 HB2 -0.69 0.06 -0.14 -0.04 1.64 0.83 1jfpA1 LEU 216 HB3 -0.34 0.07 -0.27 -0.04 1.64 1.06 1jfpA1 LEU 216 HG -0.08 -0.06 -0.25 -0.04 1.64 1.21 1jfpA1 LEU 216 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1jfpA1 LEU 216 HD23 0.04 0.02 0.00 -0.04 0.89 0.90 1jfpA1 ILE 217 H -0.21 0.56 -0.01 -0.55 8.25 8.04 1jfpA1 ILE 217 HA -0.23 0.23 1.09 -0.75 4.18 4.51 1jfpA1 ILE 217 HB -0.15 0.15 0.06 -0.04 1.89 1.92 1jfpA1 ILE 217 HG12 -0.15 0.05 -0.03 -0.04 1.49 1.32 1jfpA1 ILE 217 HG13 -0.10 -0.02 -0.00 -0.04 1.21 1.05 1jfpA1 ILE 217 HG23 -0.15 -0.03 -0.05 -0.04 0.93 0.66 1jfpA1 ILE 217 HD13 -0.09 -0.03 0.08 -0.04 0.88 0.80 1jfpA1 VAL 218 H -0.34 0.65 0.09 -0.55 8.24 8.08 1jfpA1 VAL 218 HA -0.56 0.02 0.55 -0.75 4.13 3.39 1jfpA1 VAL 218 HB -0.27 0.20 0.11 -0.04 2.12 2.13 1jfpA1 VAL 218 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.60 1jfpA1 VAL 218 HG23 -0.20 -0.05 -0.01 -0.04 0.95 0.64 1jfpA1 ILE 219 H -0.34 0.20 -1.32 -0.55 8.25 6.24 1jfpA1 ILE 219 HA -0.51 0.19 0.05 -0.75 4.18 3.16 1jfpA1 ILE 219 HB -0.29 0.05 0.11 -0.04 1.89 1.71 1jfpA1 ILE 219 HG12 -0.03 0.15 -0.05 -0.04 1.49 1.52 1jfpA1 ILE 219 HG13 -0.12 -0.08 -0.24 -0.04 1.21 0.73 1jfpA1 ILE 219 HG23 -0.12 0.06 -0.08 -0.04 0.93 0.75 1jfpA1 ILE 219 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.63 1jfpA1 PHE 220 H -0.56 0.71 -0.22 -0.55 8.34 7.71 1jfpA1 PHE 220 HA -1.46 0.18 -0.26 -0.75 4.62 2.33 1jfpA1 PHE 220 HB2 -0.43 0.21 0.06 -0.04 3.15 2.95 1jfpA1 PHE 220 HB3 -0.16 -0.12 0.01 -0.04 3.06 2.75 1jfpA1 PHE 220 HD2 -0.05 0.06 -0.15 -0.04 7.28 7.10 1jfpA1 PHE 220 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 1jfpA1 PHE 220 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.28 1jfpA1 PHE 221 H -0.69 0.47 -0.43 -0.55 8.34 7.14 1jfpA1 PHE 221 HA 0.22 -0.14 -0.73 -0.75 4.62 3.22 1jfpA1 PHE 221 HB2 0.09 -0.02 0.11 -0.04 3.15 3.29 1jfpA1 PHE 221 HB3 0.22 0.00 -0.04 -0.04 3.06 3.20 1jfpA1 PHE 221 HD2 -0.10 -0.03 0.10 -0.04 7.28 7.21 1jfpA1 PHE 221 HE2 -0.08 -0.05 0.08 -0.04 7.38 7.29 1jfpA1 PHE 221 HZ -0.06 -0.07 0.06 -0.04 7.32 7.21 1jfpA1 CYS 222 H 0.08 0.61 0.72 -0.55 8.50 9.35 1jfpA1 CYS 222 HA 0.18 -0.36 -0.74 -0.75 4.58 2.90 1jfpA1 CYS 222 HB2 0.09 0.09 0.51 -0.04 2.97 3.62 1jfpA1 CYS 222 HB3 0.06 0.26 0.35 -0.04 2.97 3.60 1jfpA1 TYR 223 H 0.08 0.95 -0.01 -0.55 8.29 8.76 1jfpA1 TYR 223 HA -0.33 0.28 0.56 -0.75 4.56 4.32 1jfpA1 TYR 223 HB2 -1.42 -0.09 -0.03 -0.04 3.06 1.47 1jfpA1 TYR 223 HB3 -0.77 0.04 0.14 -0.04 2.98 2.34 1jfpA1 TYR 223 HD2 -0.52 -0.06 -0.06 -0.04 7.15 6.47 1jfpA1 TYR 223 HE2 -0.20 0.06 0.04 -0.04 6.85 6.71 1jfpA1 GLY 224 H 0.21 0.01 -0.62 -0.55 8.43 7.49 1jfpA1 GLY 224 HA2 0.27 0.21 0.32 -0.51 4.01 4.30 1jfpA1 GLY 224 HA3 0.27 0.11 0.08 -0.51 4.01 3.97 1jfpA1 GLN 225 H 0.13 0.23 -0.17 -0.55 8.47 8.10 1jfpA1 GLN 225 HA 0.20 -0.01 0.37 -0.75 4.36 4.17 1jfpA1 GLN 225 HB2 0.02 0.21 0.27 -0.04 2.15 2.61 1jfpA1 GLN 225 HB3 0.07 0.04 0.22 -0.04 2.02 2.31 1jfpA1 GLN 225 HG2 0.10 -0.11 0.16 -0.04 2.40 2.50 1jfpA1 GLN 225 HG3 0.03 0.22 0.24 -0.04 2.39 2.84 1jfpA1 GLN 225 HE21 -0.27 -0.06 0.10 -0.04 6.97 6.70 1jfpA1 GLN 225 HE22 -0.09 -0.03 0.09 -0.04 7.69 7.63 1jfpA1 LEU 226 H 0.04 -0.12 -1.25 -0.55 8.37 6.49 1jfpA1 LEU 226 HA 0.04 -0.11 -0.09 -0.75 4.35 3.43 1jfpA1 LEU 226 HB2 -0.10 0.13 0.03 -0.04 1.64 1.66 1jfpA1 LEU 226 HB3 -0.18 -0.04 0.03 -0.04 1.64 1.41 1jfpA1 LEU 226 HG -0.06 0.10 0.20 -0.04 1.64 1.83 1jfpA1 LEU 226 HD13 0.01 -0.07 -0.05 -0.04 0.93 0.78 1jfpA1 LEU 226 HD23 -0.20 0.02 0.02 -0.04 0.89 0.68 1jfpA1 VAL 227 H 0.10 0.09 -0.51 -0.55 8.24 7.37 1jfpA1 VAL 227 HA -0.00 -0.29 -0.09 -0.75 4.13 3.00 1jfpA1 VAL 227 HB 0.09 0.25 0.23 -0.04 2.12 2.65 1jfpA1 VAL 227 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1jfpA1 VAL 227 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 1jfpA1 PHE 228 H 0.21 0.73 0.08 -0.55 8.34 8.81 1jfpA1 PHE 228 HA 0.03 0.10 -0.24 -0.75 4.62 3.75 1jfpA1 PHE 228 HB2 0.03 0.06 0.26 -0.04 3.15 3.47 1jfpA1 PHE 228 HB3 0.03 0.06 0.16 -0.04 3.06 3.27 1jfpA1 PHE 228 HD2 0.02 0.04 0.00 -0.04 7.28 7.31 1jfpA1 PHE 228 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1jfpA1 PHE 228 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 1jfpA1 THR 229 H 0.03 -0.05 -0.41 -0.55 8.28 7.30 1jfpA1 THR 229 HA 0.09 -0.02 -0.43 -0.75 4.39 3.27 1jfpA1 THR 229 HB 0.19 0.38 0.39 -0.04 4.32 5.24 1jfpA1 THR 229 HG23 0.11 0.02 0.03 -0.04 1.22 1.34 1jfpA1 VAL 230 H 0.02 0.32 -0.25 -0.55 8.24 7.79 1jfpA1 VAL 230 HA 0.01 0.29 0.40 -0.75 4.13 4.08 1jfpA1 VAL 230 HB 0.01 0.12 0.00 -0.04 2.12 2.22 1jfpA1 VAL 230 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 1jfpA1 VAL 230 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1jfpA1 LYS 231 H -0.05 0.03 -0.52 -0.55 8.42 7.33 1jfpA1 LYS 231 HA -0.03 0.25 0.63 -0.75 4.32 4.42 1jfpA1 LYS 231 HB2 -0.11 0.03 0.02 -0.04 1.87 1.77 1jfpA1 LYS 231 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 1jfpA1 LYS 231 HG2 -0.09 -0.01 -0.16 -0.04 1.46 1.17 1jfpA1 LYS 231 HG3 -0.18 0.10 -0.03 -0.04 1.46 1.31 1jfpA1 LYS 231 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 1jfpA1 LYS 231 HD3 -0.18 0.02 0.01 -0.04 1.68 1.50 1jfpA1 LYS 231 HE2 -0.23 -0.05 -0.01 -0.04 2.99 2.66 1jfpA1 LYS 231 HE3 -0.28 -0.03 0.01 -0.04 2.99 2.64 1jfpA1 GLU 232 H 0.00 0.34 -0.89 -0.55 8.60 7.51 1jfpA1 GLU 232 HA 0.03 -0.28 0.01 -0.75 4.29 3.30 1jfpA1 GLU 232 HB2 0.12 0.38 -0.59 -0.04 2.09 1.95 1jfpA1 GLU 232 HB3 0.09 -0.12 -0.39 -0.04 1.99 1.53 1jfpA1 GLU 232 HG2 0.24 0.13 -0.31 -0.04 2.34 2.37 1jfpA1 GLU 232 HG3 0.07 0.22 -0.61 -0.04 2.34 1.99 1jfpA1 ALA 233 H 0.01 0.12 -0.25 -0.55 8.40 7.74 1jfpA1 ALA 233 HA 0.00 -0.07 -0.61 -0.75 4.34 2.91 1jfpA1 ALA 233 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 1jfpA1 ALA 234 H 0.01 0.18 -0.26 -0.55 8.40 7.79 1jfpA1 ALA 234 HA -0.00 0.15 0.26 -0.75 4.34 3.99 1jfpA1 ALA 234 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 1jfpA1 ALA 235 H 0.02 0.15 -0.42 -0.55 8.40 7.61 1jfpA1 ALA 235 HA 0.02 -0.32 0.08 -0.75 4.34 3.36 1jfpA1 ALA 235 HB3 0.07 0.07 0.08 -0.04 1.41 1.59 1jfpA1 GLN 236 H 0.03 0.98 0.08 -0.55 8.47 9.00 1jfpA1 GLN 236 HA -0.00 0.18 -0.64 -0.75 4.36 3.14 1jfpA1 GLN 236 HB2 -0.01 0.28 0.34 -0.04 2.15 2.72 1jfpA1 GLN 236 HB3 -0.03 -0.06 0.11 -0.04 2.02 2.00 1jfpA1 GLN 236 HG2 -0.12 0.18 -0.24 -0.04 2.40 2.18 1jfpA1 GLN 236 HG3 -0.06 -0.10 -0.04 -0.04 2.39 2.15 1jfpA1 GLN 236 HE21 -0.18 0.17 -0.02 -0.04 6.97 6.91 1jfpA1 GLN 236 HE22 -0.05 0.16 0.09 -0.04 7.69 7.84 1jfpA1 GLN 237 H -0.01 0.02 -0.14 -0.55 8.47 7.80 1jfpA1 GLN 237 HA -0.07 0.30 0.69 -0.75 4.36 4.53 1jfpA1 GLN 237 HB2 -0.02 -0.04 -0.30 -0.04 2.15 1.75 1jfpA1 GLN 237 HB3 -0.03 0.06 -0.15 -0.04 2.02 1.85 1jfpA1 GLN 237 HG2 -0.03 0.11 -0.03 -0.04 2.40 2.41 1jfpA1 GLN 237 HG3 -0.05 -0.02 -0.00 -0.04 2.39 2.28 1jfpA1 GLN 237 HE21 -0.02 -0.39 -0.83 -0.04 6.97 5.68 1jfpA1 GLN 237 HE22 -0.02 0.08 -0.30 -0.04 7.69 7.41 1jfpA1 GLN 238 H -0.02 0.15 -0.23 -0.55 8.47 7.82 1jfpA1 GLN 238 HA -0.04 0.22 -0.06 -0.75 4.36 3.72 1jfpA1 GLN 238 HB2 -0.03 0.08 0.15 -0.04 2.15 2.31 1jfpA1 GLN 238 HB3 -0.03 0.17 -0.28 -0.04 2.02 1.84 1jfpA1 GLN 238 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1jfpA1 GLN 238 HG3 -0.01 0.02 -0.09 -0.04 2.39 2.27 1jfpA1 GLN 238 HE21 0.01 0.00 -0.24 -0.04 6.97 6.70 1jfpA1 GLN 238 HE22 0.02 0.68 -0.25 -0.04 7.69 8.10 1jfpA1 GLU 239 H -0.01 -0.12 -0.39 -0.55 8.60 7.52 1jfpA1 GLU 239 HA -0.04 0.07 -0.55 -0.75 4.29 3.03 1jfpA1 GLU 239 HB2 -0.04 0.05 -0.01 -0.04 2.09 2.05 1jfpA1 GLU 239 HB3 -0.02 0.18 0.35 -0.04 1.99 2.46 1jfpA1 GLU 239 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1jfpA1 GLU 239 HG3 0.01 -0.06 0.11 -0.04 2.34 2.35 1jfpA1 SER 240 H -0.04 0.05 -0.41 -0.55 8.46 7.51 1jfpA1 SER 240 HA -0.05 0.17 -0.27 -0.75 4.49 3.59 1jfpA1 SER 240 HB2 -0.04 0.21 -0.02 -0.04 3.95 4.06 1jfpA1 SER 240 HB3 -0.01 0.66 0.32 -0.04 3.93 4.85 1jfpA1 ALA 241 H -0.08 -0.14 -0.50 -0.55 8.40 7.14 1jfpA1 ALA 241 HA -0.20 0.51 -0.17 -0.75 4.34 3.72 1jfpA1 ALA 241 HB3 -0.15 0.04 0.20 -0.04 1.41 1.46 1jfpA1 THR 242 H -0.08 -0.02 -0.34 -0.55 8.28 7.29 1jfpA1 THR 242 HA -0.05 0.27 0.63 -0.75 4.39 4.48 1jfpA1 THR 242 HB -0.09 -0.01 -0.36 -0.04 4.32 3.81 1jfpA1 THR 242 HG23 -0.08 0.03 -0.25 -0.04 1.22 0.88 1jfpA1 THR 243 H -0.05 -0.01 -0.18 -0.55 8.28 7.50 1jfpA1 THR 243 HA -0.04 0.27 0.78 -0.75 4.39 4.64 1jfpA1 THR 243 HB -0.04 -0.25 -0.38 -0.04 4.32 3.61 1jfpA1 THR 243 HG23 -0.02 0.05 0.01 -0.04 1.22 1.21 1jfpA1 GLN 244 H -0.03 0.24 -0.47 -0.55 8.47 7.66 1jfpA1 GLN 244 HA -0.01 0.01 0.19 -0.75 4.36 3.79 1jfpA1 GLN 244 HB2 -0.02 -0.05 -0.35 -0.04 2.15 1.69 1jfpA1 GLN 244 HB3 -0.01 0.20 0.07 -0.04 2.02 2.25 1jfpA1 GLN 244 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.29 1jfpA1 GLN 244 HG3 0.01 -0.00 -0.20 -0.04 2.39 2.15 1jfpA1 GLN 244 HE21 0.00 0.05 0.17 -0.04 6.97 7.15 1jfpA1 GLN 244 HE22 0.00 0.09 0.10 -0.04 7.69 7.84 1jfpA1 LYS 245 H 0.00 0.07 -0.57 -0.55 8.42 7.37 1jfpA1 LYS 245 HA 0.02 0.16 0.72 -0.75 4.32 4.46 1jfpA1 LYS 245 HB2 0.02 -0.01 0.23 -0.04 1.87 2.06 1jfpA1 LYS 245 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1jfpA1 LYS 245 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1jfpA1 LYS 245 HG3 0.01 0.08 0.01 -0.04 1.46 1.51 1jfpA1 LYS 245 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1jfpA1 LYS 245 HD3 0.01 -0.14 0.08 -0.04 1.68 1.59 1jfpA1 LYS 245 HE2 0.02 -0.03 0.08 -0.04 2.99 3.01 1jfpA1 LYS 245 HE3 0.00 0.03 0.08 -0.04 2.99 3.07 1jfpA1 ALA 246 H 0.04 0.30 0.07 -0.55 8.40 8.27 1jfpA1 ALA 246 HA 0.18 -0.11 0.06 -0.75 4.34 3.72 1jfpA1 ALA 246 HB3 0.03 -0.28 0.33 -0.04 1.41 1.44 1jfpA1 GLU 247 H 0.03 0.26 -0.07 -0.55 8.60 8.27 1jfpA1 GLU 247 HA 0.44 0.07 0.87 -0.75 4.29 4.91 1jfpA1 GLU 247 HB2 -0.04 -0.21 -0.31 -0.04 2.09 1.49 1jfpA1 GLU 247 HB3 -0.05 0.20 -0.17 -0.04 1.99 1.92 1jfpA1 GLU 247 HG2 -0.01 0.07 -0.10 -0.04 2.34 2.26 1jfpA1 GLU 247 HG3 0.08 0.15 -0.45 -0.04 2.34 2.08 1jfpA1 LYS 248 H -0.15 0.39 0.27 -0.55 8.42 8.37 1jfpA1 LYS 248 HA -0.17 0.28 0.53 -0.75 4.32 4.21 1jfpA1 LYS 248 HB2 -0.35 0.01 0.30 -0.04 1.87 1.79 1jfpA1 LYS 248 HB3 -0.41 0.23 0.09 -0.04 1.79 1.65 1jfpA1 LYS 248 HG2 -0.10 0.01 0.04 -0.04 1.46 1.37 1jfpA1 LYS 248 HG3 -0.13 -0.09 -0.09 -0.04 1.46 1.12 1jfpA1 LYS 248 HD2 -0.03 -0.02 -0.46 -0.04 1.69 1.13 1jfpA1 LYS 248 HD3 -0.04 -0.00 -0.13 -0.04 1.68 1.46 1jfpA1 LYS 248 HE2 -0.06 -0.15 -0.28 -0.04 2.99 2.46 1jfpA1 LYS 248 HE3 -0.06 0.30 -0.51 -0.04 2.99 2.67 1jfpA1 GLU 249 H -0.50 0.41 0.22 -0.55 8.60 8.18 1jfpA1 GLU 249 HA 0.13 0.06 0.89 -0.75 4.29 4.61 1jfpA1 GLU 249 HB2 0.26 0.03 0.03 -0.04 2.09 2.37 1jfpA1 GLU 249 HB3 1.61 0.26 0.15 -0.04 1.99 3.97 1jfpA1 GLU 249 HG2 0.06 0.07 0.17 -0.04 2.34 2.60 1jfpA1 GLU 249 HG3 -0.05 0.04 0.19 -0.04 2.34 2.47 1jfpA1 VAL 250 H 0.67 -0.10 0.16 -0.55 8.24 8.42 1jfpA1 VAL 250 HA 0.06 0.20 0.36 -0.75 4.13 3.99 1jfpA1 VAL 250 HB -0.02 0.18 -0.03 -0.04 2.12 2.21 1jfpA1 VAL 250 HG13 0.09 0.02 0.46 -0.04 0.97 1.51 1jfpA1 VAL 250 HG23 -0.09 0.65 0.01 -0.04 0.95 1.48 1jfpA1 THR 251 H 0.00 0.59 -0.68 -0.55 8.28 7.65 1jfpA1 THR 251 HA -0.05 0.09 0.38 -0.75 4.39 4.05 1jfpA1 THR 251 HB -0.01 0.07 0.20 -0.04 4.32 4.53 1jfpA1 THR 251 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1jfpA1 ARG 252 H -0.01 0.33 -0.02 -0.55 8.46 8.21 1jfpA1 ARG 252 HA -0.03 -0.02 0.91 -0.75 4.34 4.44 1jfpA1 ARG 252 HB2 -0.06 -0.08 0.22 -0.04 1.90 1.93 1jfpA1 ARG 252 HB3 -0.06 -0.07 0.24 -0.04 1.80 1.87 1jfpA1 ARG 252 HG2 -0.22 0.13 0.10 -0.04 1.67 1.63 1jfpA1 ARG 252 HG3 -0.20 0.02 -0.08 -0.04 1.67 1.37 1jfpA1 ARG 252 HD2 -0.86 0.11 0.00 -0.04 3.22 2.43 1jfpA1 ARG 252 HD3 -0.17 -0.08 0.06 -0.04 3.22 2.99 1jfpA1 MET 253 H -0.05 0.01 -1.29 -0.55 8.47 6.58 1jfpA1 MET 253 HA -0.14 0.05 0.40 -0.75 4.52 4.07 1jfpA1 MET 253 HB2 -0.12 -0.26 0.33 -0.04 2.15 2.07 1jfpA1 MET 253 HB3 -0.09 -0.10 0.18 -0.04 2.03 1.98 1jfpA1 MET 253 HG2 -0.55 0.28 -0.20 -0.04 2.63 2.12 1jfpA1 MET 253 HG3 -0.45 -0.01 0.03 -0.04 2.56 2.10 1jfpA1 MET 253 HE3 0.38 0.03 0.18 -0.04 2.10 2.65 1jfpA1 VAL 254 H -0.04 0.60 -0.17 -0.55 8.24 8.07 1jfpA1 VAL 254 HA 0.02 0.09 0.23 -0.75 4.13 3.71 1jfpA1 VAL 254 HB 0.06 0.24 -0.06 -0.04 2.12 2.33 1jfpA1 VAL 254 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1jfpA1 VAL 254 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.90 1jfpA1 ILE 255 H -0.01 0.26 -0.04 -0.55 8.25 7.91 1jfpA1 ILE 255 HA 0.02 0.06 0.70 -0.75 4.18 4.21 1jfpA1 ILE 255 HB -0.01 0.09 0.21 -0.04 1.89 2.14 1jfpA1 ILE 255 HG12 0.01 -0.02 0.07 -0.04 1.49 1.50 1jfpA1 ILE 255 HG13 -0.00 0.09 0.12 -0.04 1.21 1.37 1jfpA1 ILE 255 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 1jfpA1 ILE 255 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.87 1jfpA1 ILE 256 H -0.00 0.49 -0.10 -0.55 8.25 8.09 1jfpA1 ILE 256 HA 0.02 0.08 0.57 -0.75 4.18 4.11 1jfpA1 ILE 256 HB 0.00 0.20 0.12 -0.04 1.89 2.17 1jfpA1 ILE 256 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 1jfpA1 ILE 256 HG13 0.03 -0.11 0.02 -0.04 1.21 1.11 1jfpA1 ILE 256 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 1jfpA1 ILE 256 HD13 0.13 -0.00 0.03 -0.04 0.88 1.00 1jfpA1 MET 257 H 0.01 0.66 0.24 -0.55 8.47 8.83 1jfpA1 MET 257 HA 0.07 0.05 -0.20 -0.75 4.52 3.68 1jfpA1 MET 257 HB2 0.03 0.22 0.05 -0.04 2.15 2.41 1jfpA1 MET 257 HB3 0.06 -0.08 0.08 -0.04 2.03 2.06 1jfpA1 MET 257 HG2 0.00 0.02 0.05 -0.04 2.63 2.67 1jfpA1 MET 257 HG3 -0.00 -0.00 -0.09 -0.04 2.56 2.42 1jfpA1 MET 257 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 1jfpA1 VAL 258 H 0.06 0.20 -0.54 -0.55 8.24 7.41 1jfpA1 VAL 258 HA 0.20 -0.12 -0.22 -0.75 4.13 3.24 1jfpA1 VAL 258 HB 0.23 -0.12 0.29 -0.04 2.12 2.47 1jfpA1 VAL 258 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.90 1jfpA1 VAL 258 HG23 0.06 0.02 0.08 -0.04 0.95 1.08 1jfpA1 ILE 259 H 0.06 0.26 -0.33 -0.55 8.25 7.69 1jfpA1 ILE 259 HA 0.04 -0.14 0.03 -0.75 4.18 3.36 1jfpA1 ILE 259 HB 0.01 0.10 0.36 -0.04 1.89 2.32 1jfpA1 ILE 259 HG12 0.03 -0.05 0.06 -0.04 1.49 1.49 1jfpA1 ILE 259 HG13 0.03 0.23 0.07 -0.04 1.21 1.50 1jfpA1 ILE 259 HG23 -0.04 -0.09 0.02 -0.04 0.93 0.78 1jfpA1 ILE 259 HD13 0.01 -0.04 0.05 -0.04 0.88 0.86 1jfpA1 ALA 260 HA 0.02 0.04 0.53 -0.75 4.34 4.17 1jfpA1 ALA 260 HB3 0.08 0.04 -0.20 -0.04 1.41 1.29 1jfpA1 PHE 261 H 0.23 0.33 -0.10 -0.55 8.34 8.25 1jfpA1 PHE 261 HA 0.18 0.09 0.35 -0.75 4.62 4.49 1jfpA1 PHE 261 HB2 0.13 0.12 0.24 -0.04 3.15 3.60 1jfpA1 PHE 261 HB3 0.07 -0.02 0.19 -0.04 3.06 3.25 1jfpA1 PHE 261 HD2 0.17 0.05 0.08 -0.04 7.28 7.55 1jfpA1 PHE 261 HE2 0.18 -0.04 0.05 -0.04 7.38 7.53 1jfpA1 PHE 261 HZ 0.15 -0.07 0.04 -0.04 7.32 7.39 1jfpA1 LEU 262 H 0.11 0.44 -0.24 -0.55 8.37 8.13 1jfpA1 LEU 262 HA -0.51 0.05 -1.13 -0.75 4.35 2.01 1jfpA1 LEU 262 HB2 -0.18 -0.04 -0.02 -0.04 1.64 1.36 1jfpA1 LEU 262 HB3 -0.00 0.35 0.17 -0.04 1.64 2.11 1jfpA1 LEU 262 HG -0.10 0.02 -0.20 -0.04 1.64 1.31 1jfpA1 LEU 262 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.68 1jfpA1 LEU 262 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1jfpA1 ILE 263 H -0.14 0.26 -0.71 -0.55 8.25 7.11 1jfpA1 ILE 263 HA -0.17 -0.00 -0.41 -0.75 4.18 2.84 1jfpA1 ILE 263 HB -0.09 0.37 0.08 -0.04 1.89 2.21 1jfpA1 ILE 263 HG12 -0.11 -0.03 -0.25 -0.04 1.49 1.07 1jfpA1 ILE 263 HG13 -0.07 -0.10 0.01 -0.04 1.21 1.01 1jfpA1 ILE 263 HG23 -0.17 -0.01 0.02 -0.04 0.93 0.73 1jfpA1 ILE 263 HD13 -0.05 0.00 0.06 -0.04 0.88 0.85 1jfpA1 CYS 264 H -0.69 0.17 -0.03 -0.55 8.50 7.40 1jfpA1 CYS 264 HA -0.85 0.08 0.66 -0.75 4.58 3.71 1jfpA1 CYS 264 HB2 -3.18 0.11 0.02 -0.04 2.97 -0.12 1jfpA1 CYS 264 HB3 -3.52 -0.11 -0.24 -0.04 2.97 -0.94 1jfpA1 TRP 265 H -0.73 0.44 -0.30 -0.55 7.97 6.83 1jfpA1 TRP 265 HA -0.11 -0.16 -0.07 -0.75 4.62 3.52 1jfpA1 TRP 265 HB2 -0.17 0.42 0.11 -0.04 3.23 3.56 1jfpA1 TRP 265 HB3 -0.26 -0.03 0.13 -0.04 3.23 3.03 1jfpA1 TRP 265 HD1 -0.03 0.30 0.06 -0.04 7.22 7.51 1jfpA1 TRP 265 HE1 -0.04 0.05 -0.01 -0.04 10.20 10.15 1jfpA1 TRP 265 HE3 0.02 -0.02 -0.39 -0.04 7.59 7.15 1jfpA1 TRP 265 HZ2 -0.20 0.02 -0.11 -0.04 7.44 7.11 1jfpA1 TRP 265 HZ3 0.41 0.03 -0.30 -0.04 7.13 7.22 1jfpA1 TRP 265 HH2 -0.23 0.02 -0.13 -0.04 7.19 6.81 1jfpA1 LEU 266 H -0.37 0.45 -1.07 -0.55 8.37 6.84 1jfpA1 LEU 266 HA -0.21 0.06 -0.01 -0.75 4.35 3.43 1jfpA1 LEU 266 HB2 -0.77 0.02 -0.09 -0.04 1.64 0.76 1jfpA1 LEU 266 HB3 -0.29 0.10 0.06 -0.04 1.64 1.47 1jfpA1 LEU 266 HG -0.11 0.00 0.06 -0.04 1.64 1.55 1jfpA1 LEU 266 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1jfpA1 LEU 266 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 1jfpA1 PRO 267 HA -0.04 0.05 0.34 -0.51 4.44 4.27 1jfpA1 PRO 267 HB2 -0.13 0.07 0.03 -0.04 2.28 2.20 1jfpA1 PRO 267 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.98 1jfpA1 PRO 267 HG2 -0.23 0.11 0.07 -0.04 2.03 1.93 1jfpA1 PRO 267 HG3 -0.12 -0.02 0.06 -0.04 2.03 1.91 1jfpA1 PRO 267 HD2 -0.29 0.35 0.00 -0.04 3.68 3.70 1jfpA1 PRO 267 HD3 -0.20 0.08 0.12 -0.04 3.65 3.61 1jfpA1 TYR 268 H -0.00 0.68 -0.37 -0.55 8.29 8.05 1jfpA1 TYR 268 HA 0.09 0.02 0.23 -0.75 4.56 4.14 1jfpA1 TYR 268 HB2 -0.59 0.22 -0.42 -0.04 3.06 2.23 1jfpA1 TYR 268 HB3 0.33 0.03 -0.43 -0.04 2.98 2.86 1jfpA1 TYR 268 HD2 0.15 0.03 -0.17 -0.04 7.15 7.11 1jfpA1 TYR 268 HE2 0.20 0.09 -0.03 -0.04 6.85 7.07 1jfpA1 ALA 269 H 0.19 0.17 -0.31 -0.55 8.40 7.89 1jfpA1 ALA 269 HA 0.33 0.06 0.56 -0.75 4.34 4.53 1jfpA1 ALA 269 HB3 0.12 0.06 -0.01 -0.04 1.41 1.55 1jfpA1 GLY 270 H 0.14 0.20 -0.58 -0.55 8.43 7.65 1jfpA1 GLY 270 HA2 0.16 0.06 0.50 -0.51 4.01 4.21 1jfpA1 GLY 270 HA3 0.09 0.10 0.14 -0.51 4.01 3.84 1jfpA1 VAL 271 H 0.06 0.74 0.07 -0.55 8.24 8.56 1jfpA1 VAL 271 HA 0.12 0.32 -0.08 -0.75 4.13 3.74 1jfpA1 VAL 271 HB -0.19 0.00 0.21 -0.04 2.12 2.11 1jfpA1 VAL 271 HG13 0.07 0.00 0.12 -0.04 0.97 1.12 1jfpA1 VAL 271 HG23 0.06 0.01 0.09 -0.04 0.95 1.06 1jfpA1 ALA 272 H 0.27 0.36 -0.38 -0.55 8.40 8.10 1jfpA1 ALA 272 HA 0.26 0.11 0.83 -0.75 4.34 4.78 1jfpA1 ALA 272 HB3 0.61 -0.05 -0.16 -0.04 1.41 1.77 1jfpA1 PHE 273 H 0.48 0.52 0.00 -0.55 8.34 8.79 1jfpA1 PHE 273 HA 0.33 0.06 0.80 -0.75 4.62 5.06 1jfpA1 PHE 273 HB2 0.39 0.05 0.25 -0.04 3.15 3.80 1jfpA1 PHE 273 HB3 0.31 0.12 0.33 -0.04 3.06 3.77 1jfpA1 PHE 273 HD2 0.22 0.02 0.03 -0.04 7.28 7.51 1jfpA1 PHE 273 HE2 0.18 0.02 -0.00 -0.04 7.38 7.54 1jfpA1 PHE 273 HZ 0.22 -0.03 -0.01 -0.04 7.32 7.46 1jfpA1 TYR 274 H 0.37 0.64 0.14 -0.55 8.29 8.90 1jfpA1 TYR 274 HA 0.03 0.05 0.54 -0.75 4.56 4.43 1jfpA1 TYR 274 HB2 -0.12 0.06 0.13 -0.04 3.06 3.09 1jfpA1 TYR 274 HB3 -0.03 -0.02 0.14 -0.04 2.98 3.03 1jfpA1 TYR 274 HD2 -0.43 -0.00 -0.10 -0.04 7.15 6.58 1jfpA1 TYR 274 HE2 -0.18 -0.00 -0.03 -0.04 6.85 6.60 1jfpA1 ILE 275 H 0.16 0.08 -0.83 -0.55 8.25 7.12 1jfpA1 ILE 275 HA 0.07 0.15 -1.07 -0.75 4.18 2.58 1jfpA1 ILE 275 HB 0.08 0.17 -0.02 -0.04 1.89 2.07 1jfpA1 ILE 275 HG12 0.08 0.06 -0.10 -0.04 1.49 1.48 1jfpA1 ILE 275 HG13 0.03 -0.04 -0.16 -0.04 1.21 0.99 1jfpA1 ILE 275 HG23 0.27 -0.00 -0.07 -0.04 0.93 1.08 1jfpA1 ILE 275 HD13 0.21 0.01 -0.04 -0.04 0.88 1.02 1jfpA1 PHE 276 H 0.30 0.68 -0.12 -0.55 8.34 8.64 1jfpA1 PHE 276 HA 0.08 -0.02 0.36 -0.75 4.62 4.28 1jfpA1 PHE 276 HB2 0.15 0.01 0.13 -0.04 3.15 3.40 1jfpA1 PHE 276 HB3 0.09 0.03 0.25 -0.04 3.06 3.38 1jfpA1 PHE 276 HD2 0.10 -0.00 0.07 -0.04 7.28 7.41 1jfpA1 PHE 276 HE2 0.26 -0.03 0.02 -0.04 7.38 7.59 1jfpA1 PHE 276 HZ 0.39 -0.03 0.01 -0.04 7.32 7.65 1jfpA1 THR 277 H -0.08 0.25 -0.46 -0.55 8.28 7.44 1jfpA1 THR 277 HA -0.07 0.04 0.61 -0.75 4.39 4.21 1jfpA1 THR 277 HB -0.29 -0.07 -0.02 -0.04 4.32 3.90 1jfpA1 THR 277 HG23 -0.44 0.01 0.02 -0.04 1.22 0.78 1jfpA1 HIS 278 H -0.25 1.06 0.42 -0.55 8.41 9.10 1jfpA1 HIS 278 HA -0.82 0.14 0.19 -0.75 4.63 3.39 1jfpA1 HIS 278 HB2 -1.14 0.01 0.01 -0.04 3.26 2.11 1jfpA1 HIS 278 HB3 -0.65 0.02 -0.37 -0.04 3.20 2.16 1jfpA1 HIS 278 HD2 -0.07 -0.01 -0.05 -0.04 6.97 6.79 1jfpA1 HIS 278 HE1 -0.11 -0.07 -0.04 -0.04 7.75 7.49 1jfpA1 GLN 279 H -0.45 0.14 -0.78 -0.55 8.47 6.84 1jfpA1 GLN 279 HA -1.05 -0.00 -0.20 -0.75 4.36 2.35 1jfpA1 GLN 279 HB2 -0.34 0.15 -0.05 -0.04 2.15 1.87 1jfpA1 GLN 279 HB3 -0.21 -0.03 0.07 -0.04 2.02 1.81 1jfpA1 GLN 279 HG2 -0.26 -0.01 -0.07 -0.04 2.40 2.02 1jfpA1 GLN 279 HG3 -0.13 -0.06 -0.03 -0.04 2.39 2.13 1jfpA1 GLN 279 HE21 -0.35 0.20 -0.33 -0.04 6.97 6.46 1jfpA1 GLN 279 HE22 -0.21 -0.06 -0.15 -0.04 7.69 7.23 1jfpA1 GLY 280 H -0.46 0.55 0.31 -0.55 8.43 8.28 1jfpA1 GLY 280 HA2 -0.57 0.10 0.66 -0.51 4.01 3.70 1jfpA1 GLY 280 HA3 -0.24 0.08 0.44 -0.51 4.01 3.78 1jfpA1 SER 281 H -0.17 0.24 0.17 -0.55 8.46 8.15 1jfpA1 SER 281 HA -0.11 0.02 0.37 -0.75 4.49 4.01 1jfpA1 SER 281 HB2 -0.16 0.16 0.02 -0.04 3.95 3.93 1jfpA1 SER 281 HB3 -0.08 -0.04 0.19 -0.04 3.93 3.96 1jfpA1 ASP 282 H -0.17 0.12 -0.02 -0.55 8.40 7.79 1jfpA1 ASP 282 HA -0.08 0.05 0.31 -0.75 4.63 4.16 1jfpA1 ASP 282 HB2 -0.00 0.04 -0.16 -0.04 2.71 2.55 1jfpA1 ASP 282 HB3 0.08 0.05 0.07 -0.04 2.70 2.85 1jfpA1 PHE 283 H -0.72 0.13 -0.11 -0.55 8.34 7.09 1jfpA1 PHE 283 HA 0.05 0.36 0.61 -0.75 4.62 4.89 1jfpA1 PHE 283 HB2 -0.03 0.02 0.14 -0.04 3.15 3.23 1jfpA1 PHE 283 HB3 -0.02 -0.07 -0.17 -0.04 3.06 2.77 1jfpA1 PHE 283 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 1jfpA1 PHE 283 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 1jfpA1 PHE 283 HZ -0.04 -0.04 -0.06 -0.04 7.32 7.14 1jfpA1 GLY 284 H -0.03 0.43 -0.13 -0.55 8.43 8.16 1jfpA1 GLY 284 HA2 0.18 0.18 0.39 -0.51 4.01 4.26 1jfpA1 GLY 284 HA3 0.01 0.02 -0.03 -0.51 4.01 3.50 1jfpA1 PRO 285 HA 0.12 0.36 -0.17 -0.51 4.44 4.25 1jfpA1 PRO 285 HB2 0.09 -0.00 -0.07 -0.04 2.28 2.26 1jfpA1 PRO 285 HB3 0.12 0.05 -0.02 -0.04 2.02 2.13 1jfpA1 PRO 285 HG2 0.09 -0.05 0.04 -0.04 2.03 2.07 1jfpA1 PRO 285 HG3 0.15 0.02 0.04 -0.04 2.03 2.19 1jfpA1 PRO 285 HD2 0.09 0.11 0.28 -0.04 3.68 4.11 1jfpA1 PRO 285 HD3 0.16 0.11 0.22 -0.04 3.65 4.09 1jfpA1 ILE 286 H 0.08 0.53 0.02 -0.55 8.25 8.32 1jfpA1 ILE 286 HA 0.12 0.20 0.21 -0.75 4.18 3.96 1jfpA1 ILE 286 HB 0.12 -0.08 0.10 -0.04 1.89 1.99 1jfpA1 ILE 286 HG12 0.08 -0.07 0.05 -0.04 1.49 1.51 1jfpA1 ILE 286 HG13 0.08 0.12 0.20 -0.04 1.21 1.56 1jfpA1 ILE 286 HG23 0.08 0.01 0.06 -0.04 0.93 1.05 1jfpA1 ILE 286 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 1jfpA1 PHE 287 H 0.17 0.21 -0.38 -0.55 8.34 7.79 1jfpA1 PHE 287 HA 0.06 0.09 0.34 -0.75 4.62 4.35 1jfpA1 PHE 287 HB2 0.07 -0.04 0.23 -0.04 3.15 3.36 1jfpA1 PHE 287 HB3 0.08 0.22 0.07 -0.04 3.06 3.39 1jfpA1 PHE 287 HD2 0.04 0.06 0.06 -0.04 7.28 7.40 1jfpA1 PHE 287 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 1jfpA1 PHE 287 HZ -0.00 -0.02 0.03 -0.04 7.32 7.29 1jfpA1 MET 288 H -0.11 0.80 -0.08 -0.55 8.47 8.54 1jfpA1 MET 288 HA 0.04 -0.24 0.15 -0.75 4.52 3.71 1jfpA1 MET 288 HB2 0.11 0.08 0.00 -0.04 2.15 2.30 1jfpA1 MET 288 HB3 0.11 0.15 -0.15 -0.04 2.03 2.10 1jfpA1 MET 288 HG2 0.15 -0.04 -0.12 -0.04 2.63 2.59 1jfpA1 MET 288 HG3 0.16 -0.06 -0.13 -0.04 2.56 2.49 1jfpA1 MET 288 HE3 0.18 -0.00 -0.04 -0.04 2.10 2.19 1jfpA1 THR 289 H 0.10 0.13 0.07 -0.55 8.28 8.03 1jfpA1 THR 289 HA 0.02 0.01 0.18 -0.75 4.39 3.85 1jfpA1 THR 289 HB -0.18 0.13 0.05 -0.04 4.32 4.27 1jfpA1 THR 289 HG23 -0.12 0.03 -0.04 -0.04 1.22 1.05 1jfpA1 ILE 290 H 0.02 0.17 0.01 -0.55 8.25 7.91 1jfpA1 ILE 290 HA 0.16 0.03 0.47 -0.75 4.18 4.08 1jfpA1 ILE 290 HB -0.26 0.16 0.46 -0.04 1.89 2.20 1jfpA1 ILE 290 HG12 0.00 -0.00 -0.28 -0.04 1.49 1.17 1jfpA1 ILE 290 HG13 0.13 0.06 0.05 -0.04 1.21 1.41 1jfpA1 ILE 290 HG23 0.15 0.03 0.06 -0.04 0.93 1.13 1jfpA1 ILE 290 HD13 -0.15 -0.01 0.02 -0.04 0.88 0.71 1jfpA1 PRO 291 HA -0.34 0.17 0.29 -0.51 4.44 4.05 1jfpA1 PRO 291 HB2 -0.11 -0.07 -0.12 -0.04 2.28 1.94 1jfpA1 PRO 291 HB3 -0.02 0.15 -0.05 -0.04 2.02 2.05 1jfpA1 PRO 291 HG2 -0.75 0.18 -0.44 -0.04 2.03 0.98 1jfpA1 PRO 291 HG3 -0.57 0.15 -0.02 -0.04 2.03 1.56 1jfpA1 PRO 291 HD2 -1.03 0.08 -0.01 -0.04 3.68 2.69 1jfpA1 PRO 291 HD3 -1.04 0.14 0.01 -0.04 3.65 2.72 1jfpA1 ALA 292 H 0.13 -0.19 -0.71 -0.55 8.40 7.08 1jfpA1 ALA 292 HA 0.29 0.28 0.64 -0.75 4.34 4.80 1jfpA1 ALA 292 HB3 0.18 0.02 0.01 -0.04 1.41 1.58 1jfpA1 PHE 293 H 0.34 0.79 0.04 -0.55 8.34 8.97 1jfpA1 PHE 293 HA -0.12 0.22 0.66 -0.75 4.62 4.63 1jfpA1 PHE 293 HB2 -0.15 -0.26 0.18 -0.04 3.15 2.87 1jfpA1 PHE 293 HB3 -0.12 0.12 0.19 -0.04 3.06 3.21 1jfpA1 PHE 293 HD2 -0.67 0.03 -0.01 -0.04 7.28 6.59 1jfpA1 PHE 293 HE2 -0.24 0.04 -0.01 -0.04 7.38 7.12 1jfpA1 PHE 293 HZ -0.13 0.03 -0.01 -0.04 7.32 7.17 1jfpA1 PHE 294 H 0.55 0.31 0.06 -0.55 8.34 8.71 1jfpA1 PHE 294 HA -0.23 0.08 0.39 -0.75 4.62 4.10 1jfpA1 PHE 294 HB2 -0.28 0.03 0.06 -0.04 3.15 2.92 1jfpA1 PHE 294 HB3 -0.31 0.12 0.05 -0.04 3.06 2.88 1jfpA1 PHE 294 HD2 0.12 0.05 0.05 -0.04 7.28 7.45 1jfpA1 PHE 294 HE2 0.11 -0.01 0.03 -0.04 7.38 7.48 1jfpA1 PHE 294 HZ 0.13 -0.01 0.02 -0.04 7.32 7.42 1jfpA1 ALA 295 H 0.17 0.03 -0.63 -0.55 8.40 7.43 1jfpA1 ALA 295 HA 0.14 0.14 0.60 -0.75 4.34 4.46 1jfpA1 ALA 295 HB3 0.33 0.04 0.03 -0.04 1.41 1.77 1jfpA1 LYS 296 H -0.07 0.12 -0.63 -0.55 8.42 7.29 1jfpA1 LYS 296 HA 0.07 0.18 0.57 -0.75 4.32 4.39 1jfpA1 LYS 296 HB2 0.03 0.11 -0.01 -0.04 1.87 1.96 1jfpA1 LYS 296 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 1jfpA1 LYS 296 HG2 0.20 -0.06 0.04 -0.04 1.46 1.59 1jfpA1 LYS 296 HG3 0.14 0.00 0.22 -0.04 1.46 1.78 1jfpA1 LYS 296 HD2 0.18 0.08 -0.02 -0.04 1.69 1.89 1jfpA1 LYS 296 HD3 0.19 -0.10 0.04 -0.04 1.68 1.78 1jfpA1 LYS 296 HE2 0.16 -0.21 0.21 -0.04 2.99 3.11 1jfpA1 LYS 296 HE3 0.13 -0.34 0.27 -0.04 2.99 3.01 1jfpA1 THR 297 H -0.49 0.69 0.29 -0.55 8.28 8.22 1jfpA1 THR 297 HA -0.20 0.08 0.54 -0.75 4.39 4.06 1jfpA1 THR 297 HB -0.34 0.04 0.19 -0.04 4.32 4.16 1jfpA1 THR 297 HG23 -0.21 0.00 0.12 -0.04 1.22 1.09 1jfpA1 SER 298 H -0.02 0.01 -0.31 -0.55 8.46 7.59 1jfpA1 SER 298 HA -0.04 0.11 0.32 -0.75 4.49 4.12 1jfpA1 SER 298 HB2 0.17 -0.05 0.15 -0.04 3.95 4.17 1jfpA1 SER 298 HB3 0.12 0.02 0.20 -0.04 3.93 4.23 1jfpA1 ALA 299 H 0.03 0.09 -0.45 -0.55 8.40 7.52 1jfpA1 ALA 299 HA 0.30 0.23 0.64 -0.75 4.34 4.76 1jfpA1 ALA 299 HB3 0.15 0.09 0.16 -0.04 1.41 1.77 1jfpA1 VAL 300 H 0.00 0.10 -0.60 -0.55 8.24 7.19 1jfpA1 VAL 300 HA -0.02 0.17 0.83 -0.75 4.13 4.35 1jfpA1 VAL 300 HB -0.10 -0.04 0.04 -0.04 2.12 1.98 1jfpA1 VAL 300 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1jfpA1 VAL 300 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.69 1jfpA1 TYR 301 H 0.10 0.35 -0.11 -0.55 8.29 8.08 1jfpA1 TYR 301 HA -0.01 0.17 0.03 -0.75 4.56 3.99 1jfpA1 TYR 301 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.01 1jfpA1 TYR 301 HB3 -0.02 0.03 0.01 -0.04 2.98 2.95 1jfpA1 TYR 301 HD2 0.03 0.01 -0.24 -0.04 7.15 6.91 1jfpA1 TYR 301 HE2 0.06 0.17 -0.05 -0.04 6.85 6.99 1jfpA1 ASN 302 H -0.13 0.13 -1.11 -0.55 8.53 6.87 1jfpA1 ASN 302 HA -0.11 0.12 0.43 -0.75 4.76 4.44 1jfpA1 ASN 302 HB2 -0.14 0.19 -0.01 -0.04 2.88 2.88 1jfpA1 ASN 302 HB3 -0.14 -0.01 0.03 -0.04 2.79 2.63 1jfpA1 ASN 302 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.85 1jfpA1 ASN 302 HD22 -0.13 -0.05 -0.02 -0.04 7.74 7.51 1jfpA1 PRO 303 HA -0.70 0.15 0.74 -0.51 4.44 4.12 1jfpA1 PRO 303 HB2 -0.07 0.08 0.19 -0.04 2.28 2.44 1jfpA1 PRO 303 HB3 -0.34 -0.02 0.12 -0.04 2.02 1.75 1jfpA1 PRO 303 HG2 -0.13 0.13 0.01 -0.04 2.03 2.00 1jfpA1 PRO 303 HG3 -0.12 0.01 0.08 -0.04 2.03 1.95 1jfpA1 PRO 303 HD2 -0.17 0.24 0.16 -0.04 3.68 3.87 1jfpA1 PRO 303 HD3 -0.18 0.06 0.13 -0.04 3.65 3.62 1jfpA1 VAL 304 H -0.16 0.11 -0.77 -0.55 8.24 6.87 1jfpA1 VAL 304 HA 0.04 0.16 0.33 -0.75 4.13 3.91 1jfpA1 VAL 304 HB -0.10 0.10 -0.09 -0.04 2.12 1.99 1jfpA1 VAL 304 HG13 -0.62 -0.02 -0.19 -0.04 0.97 0.11 1jfpA1 VAL 304 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.89 1jfpA1 ILE 305 H -0.00 0.33 -0.10 -0.55 8.25 7.93 1jfpA1 ILE 305 HA 0.05 0.24 0.77 -0.75 4.18 4.49 1jfpA1 ILE 305 HB 0.02 -0.11 0.15 -0.04 1.89 1.92 1jfpA1 ILE 305 HG12 -0.03 0.03 0.26 -0.04 1.49 1.71 1jfpA1 ILE 305 HG13 0.00 0.05 0.00 -0.04 1.21 1.22 1jfpA1 ILE 305 HG23 0.05 0.01 0.04 -0.04 0.93 0.99 1jfpA1 ILE 305 HD13 -0.02 -0.06 0.02 -0.04 0.88 0.78 1jfpA1 TYR 306 H 0.27 0.19 -0.19 -0.55 8.29 8.01 1jfpA1 TYR 306 HA -0.11 0.04 0.62 -0.75 4.56 4.36 1jfpA1 TYR 306 HB2 -0.07 -0.06 0.11 -0.04 3.06 3.00 1jfpA1 TYR 306 HB3 -0.06 0.06 -0.06 -0.04 2.98 2.88 1jfpA1 TYR 306 HD2 -0.06 0.02 -0.07 -0.04 7.15 7.00 1jfpA1 TYR 306 HE2 -0.04 0.01 0.05 -0.04 6.85 6.84 1jfpA1 ILE 307 HA -0.15 0.06 -0.04 -0.75 4.18 3.30 1jfpA1 ILE 307 HB 0.05 -0.16 -0.39 -0.04 1.89 1.35 1jfpA1 ILE 307 HG12 -0.08 0.04 -0.07 -0.04 1.49 1.34 1jfpA1 ILE 307 HG13 -0.10 -0.02 -0.15 -0.04 1.21 0.90 1jfpA1 ILE 307 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.86 1jfpA1 ILE 307 HD13 0.00 0.05 -0.02 -0.04 0.88 0.86 1jfpA1 MET 308 H -0.17 0.05 0.00 -0.55 8.47 7.81 1jfpA1 MET 308 HA -0.10 -0.07 0.52 -0.75 4.52 4.12 1jfpA1 MET 308 HB2 -0.06 -0.23 0.12 -0.04 2.15 1.95 1jfpA1 MET 308 HB3 -0.03 0.17 0.19 -0.04 2.03 2.31 1jfpA1 MET 308 HG2 -0.00 0.08 0.13 -0.04 2.63 2.80 1jfpA1 MET 308 HG3 -0.06 -0.05 -0.13 -0.04 2.56 2.28 1jfpA1 MET 308 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 1jfpA1 MET 309 H -0.22 0.53 -0.05 -0.55 8.47 8.18 1jfpA1 MET 309 HA -0.98 0.19 0.09 -0.75 4.52 3.06 1jfpA1 MET 309 HB2 -0.27 -0.16 -0.68 -0.04 2.15 0.99 1jfpA1 MET 309 HB3 -0.46 0.17 -0.94 -0.04 2.03 0.75 1jfpA1 MET 309 HG2 -0.21 -1.07 0.21 -0.04 2.63 1.52 1jfpA1 MET 309 HG3 -0.24 0.12 -0.19 -0.04 2.56 2.20 1jfpA1 MET 309 HE3 -0.22 -0.01 -0.16 -0.04 2.10 1.67 1jfpA1 ASN 310 H -0.25 0.41 -1.14 -0.55 8.53 7.01 1jfpA1 ASN 310 HA -0.04 0.32 0.11 -0.75 4.76 4.40 1jfpA1 ASN 310 HB2 -0.18 -0.08 -0.49 -0.04 2.88 2.09 1jfpA1 ASN 310 HB3 -0.10 0.19 -0.32 -0.04 2.79 2.51 1jfpA1 LYS 311 H -0.11 0.30 0.06 -0.55 8.42 8.12 1jfpA1 LYS 311 HA -0.01 0.15 -0.18 -0.75 4.32 3.53 1jfpA1 LYS 311 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 1jfpA1 LYS 311 HB3 -0.04 -0.02 -0.12 -0.04 1.79 1.57 1jfpA1 LYS 311 HG2 -0.02 -0.01 0.11 -0.04 1.46 1.50 1jfpA1 LYS 311 HG3 -0.02 0.03 0.12 -0.04 1.46 1.56 1jfpA1 LYS 311 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 1jfpA1 LYS 311 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1jfpA1 LYS 311 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1jfpA1 LYS 311 HE3 -0.04 -0.32 -0.02 -0.04 2.99 2.57 1jfpA1 GLN 312 H -0.07 0.89 0.14 -0.55 8.47 8.88 1jfpA1 GLN 312 HA 0.01 0.15 0.48 -0.75 4.36 4.25 1jfpA1 GLN 312 HB2 -0.02 0.06 0.01 -0.04 2.15 2.15 1jfpA1 GLN 312 HB3 -0.04 -0.02 -0.12 -0.04 2.02 1.80 1jfpA1 GLN 312 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 1jfpA1 GLN 312 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.30 1jfpA1 GLN 312 HE21 -0.02 0.02 0.00 -0.04 6.97 6.94 1jfpA1 GLN 312 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1jfpA1 PHE 313 H 0.00 0.02 -0.44 -0.55 8.34 7.37 1jfpA1 PHE 313 HA -0.03 -0.01 -0.11 -0.75 4.62 3.72 1jfpA1 PHE 313 HB2 -0.05 0.31 0.39 -0.04 3.15 3.75 1jfpA1 PHE 313 HB3 -0.05 -0.96 0.06 -0.04 3.06 2.07 1jfpA1 PHE 313 HD2 -0.06 -0.14 -0.18 -0.04 7.28 6.86 1jfpA1 PHE 313 HE2 -0.08 -0.61 -1.89 -0.04 7.38 4.76 1jfpA1 PHE 313 HZ -0.09 0.08 0.29 -0.04 7.32 7.55 1jfpA1 ARG 314 H 0.12 -0.05 -0.60 -0.55 8.46 7.37 1jfpA1 ARG 314 HA 0.07 -0.37 -0.37 -0.75 4.34 2.90 1jfpA1 ARG 314 HB2 0.12 0.20 0.01 -0.04 1.90 2.18 1jfpA1 ARG 314 HB3 0.29 -0.28 0.02 -0.04 1.80 1.80 1jfpA1 ARG 314 HG2 0.02 0.13 -0.12 -0.04 1.67 1.66 1jfpA1 ARG 314 HG3 -0.03 -0.20 -0.13 -0.04 1.67 1.27 1jfpA1 ARG 314 HD2 -0.02 -0.08 -0.41 -0.04 3.22 2.67 1jfpA1 ARG 314 HD3 -0.10 0.08 -0.15 -0.04 3.22 3.00 1jfpA1 ASN 315 H 0.02 0.12 0.08 -0.55 8.53 8.21 1jfpA1 ASN 315 HA 0.02 0.08 0.09 -0.75 4.76 4.20 1jfpA1 ASN 315 HB2 0.01 0.27 -0.20 -0.04 2.88 2.92 1jfpA1 ASN 315 HB3 0.01 -0.21 0.19 -0.04 2.79 2.73 1jfpA1 ASN 315 HD21 -0.01 -0.03 0.12 -0.04 7.03 7.06 1jfpA1 ASN 315 HD22 -0.00 0.01 0.19 -0.04 7.74 7.89 1jfpA1 CYS 316 H 0.01 0.02 -0.19 -0.55 8.50 7.80 1jfpA1 CYS 316 HA 0.01 0.04 -0.06 -0.75 4.58 3.81 1jfpA1 CYS 316 HB2 0.01 -0.20 0.10 -0.04 2.97 2.84 1jfpA1 CYS 316 HB3 0.04 0.29 0.15 -0.04 2.97 3.40 1jfpA1 MET 317 H -0.02 0.09 0.07 -0.55 8.47 8.06 1jfpA1 MET 317 HA -0.02 0.07 0.34 -0.75 4.52 4.16 1jfpA1 MET 317 HB2 -0.01 0.36 0.96 -0.04 2.15 3.42 1jfpA1 MET 317 HB3 -0.01 0.11 -0.15 -0.04 2.03 1.93 1jfpA1 MET 317 HG2 -0.02 0.07 0.16 -0.04 2.63 2.80 1jfpA1 MET 317 HG3 -0.03 0.07 0.19 -0.04 2.56 2.75 1jfpA1 MET 317 HE3 -0.02 0.05 0.05 -0.04 2.10 2.14 1jfpA1 VAL 318 H -0.01 0.35 -0.15 -0.55 8.24 7.87 1jfpA1 VAL 318 HA -0.00 0.07 0.01 -0.75 4.13 3.46 1jfpA1 VAL 318 HB 0.00 -0.43 -0.14 -0.04 2.12 1.51 1jfpA1 VAL 318 HG13 0.00 -0.05 -0.26 -0.04 0.97 0.62 1jfpA1 VAL 318 HG23 0.00 0.99 -0.35 -0.04 0.95 1.55 1jfpA1 THR 319 H 0.00 0.13 -0.03 -0.55 8.28 7.82 1jfpA1 THR 319 HA -0.00 0.19 0.75 -0.75 4.39 4.58 1jfpA1 THR 319 HB 0.00 0.00 -0.05 -0.04 4.32 4.23 1jfpA1 THR 319 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1jfpA1 THR 320 H 0.00 0.12 -0.08 -0.55 8.28 7.77 1jfpA1 THR 320 HA 0.01 0.14 0.55 -0.75 4.39 4.33 1jfpA1 THR 320 HB 0.01 -0.07 -0.07 -0.04 4.32 4.14 1jfpA1 THR 320 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 1jfpA1 LEU 321 H 0.02 0.46 0.07 -0.55 8.37 8.36 1jfpA1 LEU 321 HA 0.01 0.05 0.30 -0.75 4.35 3.96 1jfpA1 LEU 321 HB2 0.01 0.00 -0.24 -0.04 1.64 1.37 1jfpA1 LEU 321 HB3 0.02 0.13 0.02 -0.04 1.64 1.76 1jfpA1 LEU 321 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1jfpA1 LEU 321 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1jfpA1 LEU 321 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1jfpA1 CYS 322 H 0.02 0.16 0.12 -0.55 8.50 8.26 1jfpA1 CYS 322 HA 0.02 0.06 0.71 -0.75 4.58 4.62 1jfpA1 CYS 322 HB2 0.01 0.03 -0.17 -0.04 2.97 2.80 1jfpA1 CYS 322 HB3 0.02 -0.00 0.09 -0.04 2.97 3.04 1jfpA1 CYS 323 H 0.04 0.11 0.15 -0.55 8.50 8.26 1jfpA1 CYS 323 HA 0.15 0.02 0.37 -0.75 4.58 4.37 1jfpA1 CYS 323 HB2 0.04 0.13 0.27 -0.04 2.97 3.37 1jfpA1 CYS 323 HB3 -0.01 0.04 0.31 -0.04 2.97 3.27 1jfpA1 GLY 324 H 0.12 0.11 -0.26 -0.55 8.43 7.85 1jfpA1 GLY 324 HA2 0.01 0.03 0.14 -0.51 4.01 3.68 1jfpA1 GLY 324 HA3 0.04 -0.01 0.17 -0.51 4.01 3.70 1jfpA1 LYS 325 H -0.07 0.10 0.08 -0.55 8.42 7.98 1jfpA1 LYS 325 HA -0.26 0.14 0.66 -0.75 4.32 4.11 1jfpA1 LYS 325 HB2 -0.19 0.04 -0.51 -0.04 1.87 1.17 1jfpA1 LYS 325 HB3 -0.13 -0.14 0.06 -0.04 1.79 1.54 1jfpA1 LYS 325 HG2 -0.26 0.07 -0.02 -0.04 1.46 1.21 1jfpA1 LYS 325 HG3 -0.29 -0.05 0.06 -0.04 1.46 1.13 1jfpA1 LYS 325 HD2 -0.76 0.10 -0.10 -0.04 1.69 0.89 1jfpA1 LYS 325 HD3 -0.83 0.20 0.21 -0.04 1.68 1.22 1jfpA1 LYS 325 HE2 -1.63 -0.03 -0.34 -0.04 2.99 0.96 1jfpA1 LYS 325 HE3 -5.81 -0.56 -0.32 -0.04 2.99 -3.74 1jfpA1 ASN 326 H -0.08 0.14 0.21 -0.55 8.53 8.25 1jfpA1 ASN 326 HA -0.06 0.14 0.54 -0.75 4.76 4.62 1jfpA1 ASN 326 HB2 -0.05 0.06 -0.31 -0.04 2.88 2.54 1jfpA1 ASN 326 HB3 -0.03 -0.23 -0.09 -0.04 2.79 2.40 1jfpA1 ASN 326 HD21 -0.03 0.05 -0.00 -0.04 7.03 7.01 1jfpA1 ASN 326 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 1jfpA1 PRO 327 HA -0.04 -0.08 0.25 -0.51 4.44 4.06 1jfpA1 PRO 327 HB2 -0.01 0.30 0.01 -0.04 2.28 2.54 1jfpA1 PRO 327 HB3 -0.02 -0.17 0.11 -0.04 2.02 1.90 1jfpA1 PRO 327 HG2 -0.01 0.08 0.15 -0.04 2.03 2.20 1jfpA1 PRO 327 HG3 -0.02 0.01 0.06 -0.04 2.03 2.03 1jfpA1 PRO 327 HD2 -0.02 0.16 0.59 -0.04 3.68 4.37 1jfpA1 PRO 327 HD3 -0.03 0.12 -0.12 -0.04 3.65 3.58 1jfpA1 LEU 328 H -0.02 0.13 -0.10 -0.55 8.37 7.84 1jfpA1 LEU 328 HA -0.01 0.18 0.54 -0.75 4.35 4.31 1jfpA1 LEU 328 HB2 -0.01 -0.01 0.23 -0.04 1.64 1.81 1jfpA1 LEU 328 HB3 -0.01 0.03 0.19 -0.04 1.64 1.81 1jfpA1 LEU 328 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1jfpA1 LEU 328 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 1jfpA1 LEU 328 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 1jfpA1 GLY 329 H -0.01 0.21 0.14 -0.55 8.43 8.23 1jfpA1 GLY 329 HA2 -0.00 0.34 0.60 -0.51 4.01 4.44 1jfpA1 GLY 329 HA3 -0.00 -0.07 -0.15 -0.51 4.01 3.28 1jfpA1 ASP 330 H 0.00 0.16 -0.49 -0.55 8.40 7.53 1jfpA1 ASP 330 HA -0.00 -0.09 0.15 -0.75 4.63 3.93 1jfpA1 ASP 330 HB2 0.01 0.11 -0.39 -0.04 2.71 2.40 1jfpA1 ASP 330 HB3 0.02 0.10 -0.23 -0.04 2.70 2.55 1jfpA1 ASP 331 HA 0.01 0.24 0.55 -0.75 4.63 4.68 1jfpA1 ASP 331 HB2 0.00 -0.41 -0.41 -0.04 2.71 1.86 1jfpA1 ASP 331 HB3 0.00 0.09 -0.06 -0.04 2.70 2.70 1jfpA1 GLU 332 H 0.01 0.18 0.09 -0.55 8.60 8.33 1jfpA1 GLU 332 HA 0.00 0.08 0.24 -0.75 4.29 3.86 1jfpA1 GLU 332 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 1jfpA1 GLU 332 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 1jfpA1 GLU 332 HG2 0.00 0.03 0.13 -0.04 2.34 2.47 1jfpA1 GLU 332 HG3 0.00 0.04 0.08 -0.04 2.34 2.43 1jfpA1 ALA 333 H 0.00 0.35 -1.02 -0.55 8.40 7.19 1jfpA1 ALA 333 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1jfpA1 ALA 333 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1jfpA1 SER 334 H -0.00 0.40 0.37 -0.55 8.46 8.68 1jfpA1 SER 334 HA -0.00 0.04 0.57 -0.75 4.49 4.35 1jfpA1 SER 334 HB2 -0.00 0.20 0.26 -0.04 3.95 4.37 1jfpA1 SER 334 HB3 0.00 -0.15 -0.04 -0.04 3.93 3.71 1jfpA1 THR 335 H -0.00 0.13 0.20 -0.55 8.28 8.07 1jfpA1 THR 335 HA -0.00 0.12 0.61 -0.75 4.39 4.36 1jfpA1 THR 335 HB -0.01 -0.00 0.16 -0.04 4.32 4.43 1jfpA1 THR 335 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.24 1jfpA1 THR 336 H -0.00 0.17 -0.28 -0.55 8.28 7.62 1jfpA1 THR 336 HA -0.00 0.03 0.47 -0.75 4.39 4.13 1jfpA1 THR 336 HB 0.00 -0.05 -0.19 -0.04 4.32 4.03 1jfpA1 THR 336 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1jfpA1 VAL 337 H 0.00 0.19 0.13 -0.55 8.24 8.02 1jfpA1 VAL 337 HA 0.01 0.03 0.34 -0.75 4.13 3.75 1jfpA1 VAL 337 HB 0.00 1.01 0.70 -0.04 2.12 3.80 1jfpA1 VAL 337 HG13 0.00 -0.15 -0.23 -0.04 0.97 0.55 1jfpA1 VAL 337 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1jfpA1 SER 338 H 0.00 0.22 0.11 -0.55 8.46 8.25 1jfpA1 SER 338 HA 0.00 -0.23 -0.23 -0.75 4.49 3.28 1jfpA1 SER 338 HB2 0.00 0.13 0.08 -0.04 3.95 4.13 1jfpA1 SER 338 HB3 0.00 0.09 0.16 -0.04 3.93 4.13 1jfpA1 LYS 339 H 0.00 0.17 -0.07 -0.55 8.42 7.97 1jfpA1 LYS 339 HA 0.00 0.05 0.40 -0.75 4.32 4.02 1jfpA1 LYS 339 HB2 -0.00 0.28 0.19 -0.04 1.87 2.29 1jfpA1 LYS 339 HB3 -0.00 0.30 0.36 -0.04 1.79 2.40 1jfpA1 LYS 339 HG2 -0.00 0.09 -0.32 -0.04 1.46 1.18 1jfpA1 LYS 339 HG3 -0.00 -0.02 -0.13 -0.04 1.46 1.28 1jfpA1 LYS 339 HD2 -0.01 0.36 1.07 -0.04 1.69 3.08 1jfpA1 LYS 339 HD3 -0.00 0.34 -0.13 -0.04 1.68 1.84 1jfpA1 LYS 339 HE2 -0.01 0.23 -0.26 -0.04 2.99 2.91 1jfpA1 LYS 339 HE3 -0.01 0.03 0.96 -0.04 2.99 3.93 1jfpA1 THR 340 H 0.00 0.20 0.12 -0.55 8.28 8.05 1jfpA1 THR 340 HA 0.00 0.14 0.58 -0.75 4.39 4.36 1jfpA1 THR 340 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1jfpA1 THR 340 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1jfpA1 GLU 341 H -0.00 0.12 0.06 -0.55 8.60 8.23 1jfpA1 GLU 341 HA -0.00 0.07 0.38 -0.75 4.29 3.98 1jfpA1 GLU 341 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1jfpA1 GLU 341 HB3 -0.00 0.04 -0.38 -0.04 1.99 1.61 1jfpA1 GLU 341 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.33 1jfpA1 GLU 341 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1jfpA1 THR 342 H -0.00 0.19 0.16 -0.55 8.28 8.07 1jfpA1 THR 342 HA -0.00 0.02 0.12 -0.75 4.39 3.77 1jfpA1 THR 342 HB -0.00 0.13 0.06 -0.04 4.32 4.47 1jfpA1 THR 342 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.20 1jfpA1 SER 343 H -0.00 0.48 -0.96 -0.55 8.46 7.43 1jfpA1 SER 343 HA -0.01 0.01 0.63 -0.75 4.49 4.37 1jfpA1 SER 343 HB2 -0.01 -0.19 0.60 -0.04 3.95 4.30 1jfpA1 SER 343 HB3 -0.01 -0.11 -0.70 -0.04 3.93 3.08 1jfpA1 GLN 344 H -0.01 0.15 0.04 -0.55 8.47 8.11 1jfpA1 GLN 344 HA -0.00 0.16 0.23 -0.75 4.36 4.00 1jfpA1 GLN 344 HB2 -0.01 -0.15 -0.50 -0.04 2.15 1.45 1jfpA1 GLN 344 HB3 -0.01 0.05 -0.21 -0.04 2.02 1.82 1jfpA1 GLN 344 HG2 -0.00 0.04 -0.40 -0.04 2.40 2.00 1jfpA1 GLN 344 HG3 -0.00 0.06 -0.62 -0.04 2.39 1.79 1jfpA1 GLN 344 HE21 -0.00 0.25 -0.22 -0.04 6.97 6.96 1jfpA1 GLN 344 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 1jfpA1 VAL 345 H -0.00 0.13 -0.06 -0.55 8.24 7.76 1jfpA1 VAL 345 HA -0.00 0.06 -0.14 -0.75 4.13 3.29 1jfpA1 VAL 345 HB 0.00 0.04 -0.04 -0.04 2.12 2.07 1jfpA1 VAL 345 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 1jfpA1 VAL 345 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1jfpA1 ALA 346 H -0.01 0.33 0.36 -0.55 8.40 8.53 1jfpA1 ALA 346 HA -0.01 0.15 0.77 -0.75 4.34 4.50 1jfpA1 ALA 346 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.51 1jfpA1 PRO 347 HA -0.02 0.12 -0.42 -0.51 4.44 3.61 1jfpA1 PRO 347 HB2 -0.00 -0.08 -0.13 -0.04 2.28 2.03 1jfpA1 PRO 347 HB3 -0.00 0.05 -0.17 -0.04 2.02 1.85 1jfpA1 PRO 347 HG2 0.00 0.05 -0.21 -0.04 2.03 1.83 1jfpA1 PRO 347 HG3 0.00 -0.02 -0.05 -0.04 2.03 1.92 1jfpA1 PRO 347 HD2 -0.01 -0.03 -0.24 -0.04 3.68 3.36 1jfpA1 PRO 347 HD3 -0.00 0.26 0.10 -0.04 3.65 3.96 1jfpA1 ALA 348 H -0.05 0.03 -0.17 -0.55 8.40 7.67 1jfpA1 ALA 348 HA -0.02 0.18 -0.38 -0.75 4.34 3.37 1jfpA1 ALA 348 HB3 -0.04 0.11 0.03 -0.04 1.41 1.47