============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 33 0.840 7.937 -20.727 11.336 -99.200 -91.000 TYR 42 0.840 17.303 -25.420 17.338 -99.200 -91.000 PHE 53 1.000 22.005 -28.071 15.324 -99.200 -91.000 TRP 55 1.040 25.819 -17.753 12.639 -99.200 -91.000 TRP6 55 1.020 25.407 -15.946 11.172 -99.200 -91.000 PHE 60 1.000 16.137 -23.073 3.438 -99.200 -91.000 TYR 126 0.840 12.484 -14.132 28.766 -99.200 -91.000 PHE 147 1.000 5.112 -26.691 30.140 -99.200 -91.000 TYR 156 0.840 -1.822 -27.148 20.006 -99.200 -91.000 HIS 186 0.900 8.153 -25.054 20.129 -99.200 -91.000 TYR 187 0.840 7.179 -23.186 27.242 -99.200 -91.000 HIS 201 0.900 -3.660 -14.874 40.905 -99.200 -91.000 TYR 221 0.840 16.270 3.606 13.634 -99.200 -91.000 PHE 222 1.000 17.372 -0.755 11.062 -99.200 -91.000 HIS 226 0.900 4.773 -5.702 0.451 -99.200 -91.000 HIS 235 0.900 2.376 -14.384 4.613 -99.200 -91.000 PHE 237 1.000 3.531 -20.672 6.693 -99.200 -91.000 TYR 238 0.840 10.715 -22.787 2.407 -99.200 -91.000 PHE 246 1.000 5.385 -25.834 9.941 -99.200 -91.000 TRP 253 1.040 -0.908 -21.016 16.971 -99.200 -91.000 TRP6 253 1.020 -2.078 -21.188 19.017 -99.200 -91.000 HIS 265 0.900 19.842 -32.352 4.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jfpA1 SER 2 HA 0.00 0.06 0.16 -0.75 4.49 3.96 2jfpA1 SER 2 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 2jfpA1 SER 2 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 2jfpA1 ASN 3 H -0.01 0.08 0.10 -0.55 8.53 8.15 2jfpA1 ASN 3 HA 0.01 0.23 0.28 -0.75 4.76 4.54 2jfpA1 ASN 3 HB2 -0.05 -0.14 0.03 -0.04 2.88 2.67 2jfpA1 ASN 3 HB3 -0.02 0.36 -0.17 -0.04 2.79 2.92 2jfpA1 ASN 3 HD21 0.01 0.13 -0.01 -0.04 7.03 7.11 2jfpA1 ASN 3 HD22 -0.00 0.06 -0.06 -0.04 7.74 7.70 2jfpA1 GLN 4 H -0.05 -0.00 -0.32 -0.55 8.47 7.55 2jfpA1 GLN 4 HA -0.22 0.13 0.75 -0.75 4.36 4.27 2jfpA1 GLN 4 HB2 -0.05 0.01 0.01 -0.04 2.15 2.07 2jfpA1 GLN 4 HB3 -0.07 -0.04 0.12 -0.04 2.02 1.99 2jfpA1 GLN 4 HG2 -0.13 -0.04 -0.01 -0.04 2.40 2.18 2jfpA1 GLN 4 HG3 -0.12 -0.03 0.02 -0.04 2.39 2.22 2jfpA1 GLN 4 HE21 -0.48 0.00 0.06 -0.04 6.97 6.51 2jfpA1 GLN 4 HE22 -0.19 -0.02 0.03 -0.04 7.69 7.48 2jfpA1 GLU 5 H 0.01 0.38 -0.27 -0.55 8.60 8.18 2jfpA1 GLU 5 HA 0.04 -0.04 0.42 -0.75 4.29 3.95 2jfpA1 GLU 5 HB2 0.02 0.13 0.11 -0.04 2.09 2.30 2jfpA1 GLU 5 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 2jfpA1 GLU 5 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2jfpA1 GLU 5 HG3 0.00 0.10 0.09 -0.04 2.34 2.49 2jfpA1 ALA 6 H 0.03 0.11 0.09 -0.55 8.40 8.09 2jfpA1 ALA 6 HA 0.07 0.27 0.71 -0.75 4.34 4.63 2jfpA1 ALA 6 HB3 0.04 -0.02 -0.17 -0.04 1.41 1.22 2jfpA1 ILE 7 H 0.04 0.71 0.37 -0.55 8.25 8.82 2jfpA1 ILE 7 HA 0.01 0.09 0.79 -0.75 4.18 4.32 2jfpA1 ILE 7 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2jfpA1 ILE 7 HG12 0.03 0.02 -0.07 -0.04 1.49 1.42 2jfpA1 ILE 7 HG13 0.04 0.12 -0.02 -0.04 1.21 1.31 2jfpA1 ILE 7 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 2jfpA1 ILE 7 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.78 2jfpA1 GLY 8 H -0.01 0.76 0.37 -0.55 8.43 9.01 2jfpA1 GLY 8 HA2 0.01 0.25 0.94 -0.51 4.01 4.70 2jfpA1 GLY 8 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 2jfpA1 LEU 9 H -0.02 0.68 0.44 -0.55 8.37 8.93 2jfpA1 LEU 9 HA -0.05 0.27 1.08 -0.75 4.35 4.90 2jfpA1 LEU 9 HB2 0.09 0.00 0.09 -0.04 1.64 1.78 2jfpA1 LEU 9 HB3 0.02 -0.14 0.01 -0.04 1.64 1.49 2jfpA1 LEU 9 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 2jfpA1 LEU 9 HD13 0.03 0.00 -0.38 -0.04 0.93 0.54 2jfpA1 LEU 9 HD23 0.11 -0.03 -0.13 -0.04 0.89 0.80 2jfpA1 ILE 10 H -0.11 0.46 0.41 -0.55 8.25 8.46 2jfpA1 ILE 10 HA -0.30 0.40 1.17 -0.75 4.18 4.69 2jfpA1 ILE 10 HB -0.08 -0.03 0.05 -0.04 1.89 1.79 2jfpA1 ILE 10 HG12 -0.08 0.13 0.04 -0.04 1.49 1.54 2jfpA1 ILE 10 HG13 -0.07 -0.21 -0.12 -0.04 1.21 0.78 2jfpA1 ILE 10 HG23 -0.05 0.03 -0.29 -0.04 0.93 0.58 2jfpA1 ILE 10 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 2jfpA1 ASP 11 H -0.22 0.72 0.44 -0.55 8.40 8.80 2jfpA1 ASP 11 HA -0.11 0.01 0.43 -0.75 4.63 4.21 2jfpA1 ASP 11 HB2 -0.05 0.31 -0.13 -0.04 2.71 2.80 2jfpA1 ASP 11 HB3 -0.04 0.16 -0.07 -0.04 2.70 2.71 2jfpA1 SER 12 H -0.19 0.04 0.15 -0.55 8.46 7.91 2jfpA1 SER 12 HA -0.56 0.22 0.51 -0.75 4.49 3.91 2jfpA1 SER 12 HB2 -0.42 0.14 0.07 -0.04 3.95 3.70 2jfpA1 SER 12 HB3 -1.10 0.02 0.10 -0.04 3.93 2.91 2jfpA1 GLY 13 H 0.04 -0.05 -0.29 -0.55 8.43 7.59 2jfpA1 GLY 13 HA2 0.17 0.15 0.29 -0.51 4.01 4.11 2jfpA1 GLY 13 HA3 0.20 0.06 0.35 -0.51 4.01 4.11 2jfpA1 VAL 14 H 0.09 0.22 0.09 -0.55 8.24 8.09 2jfpA1 VAL 14 HA 0.07 0.26 0.62 -0.75 4.13 4.33 2jfpA1 VAL 14 HB -0.32 0.10 0.08 -0.04 2.12 1.94 2jfpA1 VAL 14 HG13 -0.25 0.04 0.00 -0.04 0.97 0.72 2jfpA1 VAL 14 HG23 -0.17 0.01 -0.13 -0.04 0.95 0.62 2jfpA1 GLY 15 H -0.64 -0.07 -0.24 -0.55 8.43 6.93 2jfpA1 GLY 15 HA2 -0.61 0.23 0.16 -0.51 4.01 3.29 2jfpA1 GLY 15 HA3 -0.65 -0.15 0.13 -0.51 4.01 2.83 2jfpA1 GLY 16 H 0.08 0.02 -0.22 -0.55 8.43 7.77 2jfpA1 GLY 16 HA2 0.09 0.12 0.41 -0.51 4.01 4.12 2jfpA1 GLY 16 HA3 0.32 0.12 0.19 -0.51 4.01 4.12 2jfpA1 LEU 17 H 0.01 0.30 -0.80 -0.55 8.37 7.33 2jfpA1 LEU 17 HA -0.04 0.04 0.35 -0.75 4.35 3.94 2jfpA1 LEU 17 HB2 -0.18 0.46 0.14 -0.04 1.64 2.01 2jfpA1 LEU 17 HB3 0.08 0.04 -0.06 -0.04 1.64 1.65 2jfpA1 LEU 17 HG -0.10 0.07 0.01 -0.04 1.64 1.58 2jfpA1 LEU 17 HD13 -0.61 -0.02 -0.08 -0.04 0.93 0.18 2jfpA1 LEU 17 HD23 -0.38 -0.02 0.01 -0.04 0.89 0.46 2jfpA1 THR 18 H -0.00 0.60 -0.22 -0.55 8.28 8.11 2jfpA1 THR 18 HA 0.31 0.15 0.44 -0.75 4.39 4.54 2jfpA1 THR 18 HB 0.11 -0.08 0.08 -0.04 4.32 4.39 2jfpA1 THR 18 HG23 -0.10 0.01 0.07 -0.04 1.22 1.16 2jfpA1 VAL 19 H 0.09 0.38 -0.25 -0.55 8.24 7.91 2jfpA1 VAL 19 HA 0.06 0.11 0.42 -0.75 4.13 3.97 2jfpA1 VAL 19 HB 0.10 0.14 0.14 -0.04 2.12 2.45 2jfpA1 VAL 19 HG13 0.04 0.04 -0.16 -0.04 0.97 0.84 2jfpA1 VAL 19 HG23 0.04 -0.04 0.02 -0.04 0.95 0.93 2jfpA1 LEU 20 H 0.12 0.33 -0.01 -0.55 8.37 8.26 2jfpA1 LEU 20 HA 0.04 0.10 0.34 -0.75 4.35 4.07 2jfpA1 LEU 20 HB2 0.15 -0.05 0.00 -0.04 1.64 1.71 2jfpA1 LEU 20 HB3 0.07 0.00 0.08 -0.04 1.64 1.75 2jfpA1 LEU 20 HG -0.04 0.05 -0.03 -0.04 1.64 1.57 2jfpA1 LEU 20 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2jfpA1 LEU 20 HD23 0.10 0.01 -0.28 -0.04 0.89 0.69 2jfpA1 LYS 21 H 0.09 0.66 -0.14 -0.55 8.42 8.47 2jfpA1 LYS 21 HA -0.01 0.10 0.37 -0.75 4.32 4.02 2jfpA1 LYS 21 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 2jfpA1 LYS 21 HB3 0.08 -0.06 0.05 -0.04 1.79 1.82 2jfpA1 LYS 21 HG2 -0.12 -0.03 -0.21 -0.04 1.46 1.07 2jfpA1 LYS 21 HG3 -0.17 0.07 0.04 -0.04 1.46 1.36 2jfpA1 LYS 21 HD2 -0.84 0.01 -0.10 -0.04 1.69 0.72 2jfpA1 LYS 21 HD3 -0.35 -0.10 -0.05 -0.04 1.68 1.13 2jfpA1 LYS 21 HE2 -0.33 -0.06 -0.03 -0.04 2.99 2.53 2jfpA1 LYS 21 HE3 -0.43 0.11 0.02 -0.04 2.99 2.65 2jfpA1 GLU 22 H 0.04 0.21 -0.39 -0.55 8.60 7.92 2jfpA1 GLU 22 HA -0.00 0.08 0.45 -0.75 4.29 4.07 2jfpA1 GLU 22 HB2 0.04 -0.03 0.13 -0.04 2.09 2.18 2jfpA1 GLU 22 HB3 0.04 0.10 0.12 -0.04 1.99 2.20 2jfpA1 GLU 22 HG2 0.03 0.08 0.13 -0.04 2.34 2.54 2jfpA1 GLU 22 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.23 2jfpA1 ALA 23 H 0.02 0.34 -0.33 -0.55 8.40 7.88 2jfpA1 ALA 23 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 2jfpA1 ALA 23 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 2jfpA1 LEU 24 H -0.01 0.45 -0.22 -0.55 8.37 8.05 2jfpA1 LEU 24 HA 0.01 0.11 0.27 -0.75 4.35 3.98 2jfpA1 LEU 24 HB2 -0.01 0.15 0.10 -0.04 1.64 1.84 2jfpA1 LEU 24 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2jfpA1 LEU 24 HG -0.02 0.16 -0.02 -0.04 1.64 1.72 2jfpA1 LEU 24 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2jfpA1 LEU 24 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 2jfpA1 LYS 25 H -0.01 0.14 -0.55 -0.55 8.42 7.46 2jfpA1 LYS 25 HA -0.01 0.09 0.52 -0.75 4.32 4.18 2jfpA1 LYS 25 HB2 -0.02 0.01 0.08 -0.04 1.87 1.89 2jfpA1 LYS 25 HB3 -0.01 0.07 0.18 -0.04 1.79 1.99 2jfpA1 LYS 25 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 2jfpA1 LYS 25 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.41 2jfpA1 LYS 25 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2jfpA1 LYS 25 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 2jfpA1 LYS 25 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2jfpA1 LYS 25 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2jfpA1 GLN 26 H 0.01 0.48 0.08 -0.55 8.47 8.49 2jfpA1 GLN 26 HA 0.01 0.09 0.56 -0.75 4.36 4.26 2jfpA1 GLN 26 HB2 0.02 0.00 0.05 -0.04 2.15 2.17 2jfpA1 GLN 26 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2jfpA1 GLN 26 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 2jfpA1 GLN 26 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2jfpA1 GLN 26 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 2jfpA1 GLN 26 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2jfpA1 LEU 27 H 0.01 0.57 -0.21 -0.55 8.37 8.19 2jfpA1 LEU 27 HA 0.02 0.15 0.84 -0.75 4.35 4.60 2jfpA1 LEU 27 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 2jfpA1 LEU 27 HB3 0.03 -0.06 0.11 -0.04 1.64 1.68 2jfpA1 LEU 27 HG 0.02 -0.11 -0.42 -0.04 1.64 1.09 2jfpA1 LEU 27 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 2jfpA1 LEU 27 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 2jfpA1 PRO 28 HA 0.04 0.12 0.45 -0.51 4.44 4.54 2jfpA1 PRO 28 HB2 0.01 -0.06 -0.00 -0.04 2.28 2.19 2jfpA1 PRO 28 HB3 0.02 0.16 0.12 -0.04 2.02 2.28 2jfpA1 PRO 28 HG2 0.01 -0.05 -0.05 -0.04 2.03 1.90 2jfpA1 PRO 28 HG3 0.01 0.02 -0.01 -0.04 2.03 2.00 2jfpA1 PRO 28 HD2 0.02 0.14 -0.15 -0.04 3.68 3.65 2jfpA1 PRO 28 HD3 0.01 0.31 -0.40 -0.04 3.65 3.53 2jfpA1 ASN 29 H 0.00 0.05 -0.44 -0.55 8.53 7.60 2jfpA1 ASN 29 HA -0.09 0.18 0.67 -0.75 4.76 4.76 2jfpA1 ASN 29 HB2 0.02 -0.04 -0.07 -0.04 2.88 2.74 2jfpA1 ASN 29 HB3 -0.01 0.25 0.09 -0.04 2.79 3.08 2jfpA1 ASN 29 HD21 0.02 0.01 -0.30 -0.04 7.03 6.72 2jfpA1 ASN 29 HD22 0.03 0.01 -0.15 -0.04 7.74 7.58 2jfpA1 GLU 30 H -0.01 0.43 -0.30 -0.55 8.60 8.17 2jfpA1 GLU 30 HA -0.07 0.15 0.85 -0.75 4.29 4.47 2jfpA1 GLU 30 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 2jfpA1 GLU 30 HB3 0.04 0.01 -0.01 -0.04 1.99 1.98 2jfpA1 GLU 30 HG2 0.04 -0.08 -0.12 -0.04 2.34 2.14 2jfpA1 GLU 30 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 2jfpA1 ARG 31 H 0.01 0.24 0.18 -0.55 8.46 8.34 2jfpA1 ARG 31 HA 0.14 0.09 0.61 -0.75 4.34 4.43 2jfpA1 ARG 31 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 2jfpA1 ARG 31 HB3 0.08 0.02 0.02 -0.04 1.80 1.88 2jfpA1 ARG 31 HG2 0.07 -0.09 -0.22 -0.04 1.67 1.39 2jfpA1 ARG 31 HG3 0.04 0.02 -0.10 -0.04 1.67 1.59 2jfpA1 ARG 31 HD2 0.02 0.03 -0.16 -0.04 3.22 3.07 2jfpA1 ARG 31 HD3 0.03 -0.07 0.01 -0.04 3.22 3.16 2jfpA1 LEU 32 H 0.56 0.16 0.21 -0.55 8.37 8.76 2jfpA1 LEU 32 HA 0.02 0.32 1.09 -0.75 4.35 5.02 2jfpA1 LEU 32 HB2 -0.36 -0.09 0.03 -0.04 1.64 1.18 2jfpA1 LEU 32 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.44 2jfpA1 LEU 32 HG -0.21 0.20 -0.17 -0.04 1.64 1.42 2jfpA1 LEU 32 HD13 -0.28 -0.03 -0.10 -0.04 0.93 0.47 2jfpA1 LEU 32 HD23 -0.02 0.03 -0.29 -0.04 0.89 0.58 2jfpA1 ILE 33 H 0.00 0.58 0.27 -0.55 8.25 8.56 2jfpA1 ILE 33 HA -0.02 0.15 1.00 -0.75 4.18 4.56 2jfpA1 ILE 33 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 2jfpA1 ILE 33 HG12 0.08 0.04 -0.00 -0.04 1.49 1.56 2jfpA1 ILE 33 HG13 0.05 -0.04 -0.44 -0.04 1.21 0.73 2jfpA1 ILE 33 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 2jfpA1 ILE 33 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2jfpA1 TYR 34 H -0.05 0.81 0.40 -0.55 8.29 8.91 2jfpA1 TYR 34 HA 0.01 0.24 1.07 -0.75 4.56 5.13 2jfpA1 TYR 34 HB2 -0.11 0.02 -0.02 -0.04 3.06 2.91 2jfpA1 TYR 34 HB3 -0.07 0.00 0.17 -0.04 2.98 3.04 2jfpA1 TYR 34 HD2 0.11 0.04 -0.22 -0.04 7.15 7.04 2jfpA1 TYR 34 HE2 0.20 -0.09 -0.29 -0.04 6.85 6.63 2jfpA1 LEU 35 H -0.57 0.54 0.36 -0.55 8.37 8.16 2jfpA1 LEU 35 HA 0.04 0.23 0.91 -0.75 4.35 4.78 2jfpA1 LEU 35 HB2 0.10 0.12 -0.13 -0.04 1.64 1.69 2jfpA1 LEU 35 HB3 -0.07 0.01 0.11 -0.04 1.64 1.65 2jfpA1 LEU 35 HG -0.12 -0.16 -0.35 -0.04 1.64 0.97 2jfpA1 LEU 35 HD13 -0.21 0.01 -0.25 -0.04 0.93 0.44 2jfpA1 LEU 35 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.75 2jfpA1 GLY 36 H -0.03 0.69 0.27 -0.55 8.43 8.81 2jfpA1 GLY 36 HA2 -0.08 0.21 0.92 -0.51 4.01 4.55 2jfpA1 GLY 36 HA3 0.20 0.06 0.32 -0.51 4.01 4.08 2jfpA1 ASP 37 H -0.10 0.57 0.18 -0.55 8.40 8.50 2jfpA1 ASP 37 HA -0.07 0.06 0.54 -0.75 4.63 4.41 2jfpA1 ASP 37 HB2 -0.00 0.09 0.07 -0.04 2.71 2.83 2jfpA1 ASP 37 HB3 -0.03 -0.09 0.19 -0.04 2.70 2.73 2jfpA1 THR 38 H 0.02 0.43 -0.24 -0.55 8.28 7.94 2jfpA1 THR 38 HA 0.07 0.13 0.46 -0.75 4.39 4.30 2jfpA1 THR 38 HB 0.06 -0.13 0.11 -0.04 4.32 4.33 2jfpA1 THR 38 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 2jfpA1 ALA 39 H 0.01 -0.03 -0.29 -0.55 8.40 7.54 2jfpA1 ALA 39 HA 0.03 0.06 0.33 -0.75 4.34 4.01 2jfpA1 ALA 39 HB3 -0.01 0.07 -0.03 -0.04 1.41 1.41 2jfpA1 ARG 40 H 0.04 0.27 -0.34 -0.55 8.46 7.87 2jfpA1 ARG 40 HA 0.08 0.26 0.87 -0.75 4.34 4.79 2jfpA1 ARG 40 HB2 0.16 -0.03 0.02 -0.04 1.90 2.02 2jfpA1 ARG 40 HB3 0.21 -0.05 0.08 -0.04 1.80 2.01 2jfpA1 ARG 40 HG2 -0.20 0.04 -0.02 -0.04 1.67 1.45 2jfpA1 ARG 40 HG3 -0.15 -0.04 -0.20 -0.04 1.67 1.25 2jfpA1 ARG 40 HD2 -0.39 -0.06 -0.02 -0.04 3.22 2.72 2jfpA1 ARG 40 HD3 -1.26 -0.07 -0.02 -0.04 3.22 1.83 2jfpA1 CYS 41 H 0.08 0.38 -0.11 -0.55 8.50 8.31 2jfpA1 CYS 41 HA 0.13 -0.27 0.44 -0.75 4.58 4.13 2jfpA1 CYS 41 HB2 0.04 0.31 0.10 -0.04 2.97 3.38 2jfpA1 CYS 41 HB3 0.06 0.17 0.13 -0.04 2.97 3.29 2jfpA1 PRO 42 HA 0.06 -0.15 0.47 -0.51 4.44 4.31 2jfpA1 PRO 42 HB2 0.04 -0.21 0.09 -0.04 2.28 2.16 2jfpA1 PRO 42 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2jfpA1 PRO 42 HG2 0.06 0.07 0.11 -0.04 2.03 2.23 2jfpA1 PRO 42 HG3 0.03 0.06 0.10 -0.04 2.03 2.19 2jfpA1 PRO 42 HD2 0.06 0.23 0.40 -0.04 3.68 4.33 2jfpA1 PRO 42 HD3 0.04 0.07 0.05 -0.04 3.65 3.77 2jfpA1 TYR 43 H 0.19 -0.06 0.21 -0.55 8.29 8.08 2jfpA1 TYR 43 HA 0.07 0.33 0.61 -0.75 4.56 4.82 2jfpA1 TYR 43 HB2 0.04 -0.22 0.13 -0.04 3.06 2.97 2jfpA1 TYR 43 HB3 0.03 0.03 -0.04 -0.04 2.98 2.96 2jfpA1 TYR 43 HD2 0.09 0.03 -0.19 -0.04 7.15 7.03 2jfpA1 TYR 43 HE2 0.10 0.08 -0.15 -0.04 6.85 6.84 2jfpA1 GLY 44 H 0.10 -0.09 0.03 -0.55 8.43 7.92 2jfpA1 GLY 44 HA2 0.05 -0.16 0.41 -0.51 4.01 3.80 2jfpA1 GLY 44 HA3 0.04 -0.00 0.37 -0.51 4.01 3.91 2jfpA1 PRO 45 HA 0.00 0.10 0.69 -0.51 4.44 4.72 2jfpA1 PRO 45 HB2 0.01 0.10 0.07 -0.04 2.28 2.42 2jfpA1 PRO 45 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 2jfpA1 PRO 45 HG2 0.03 0.17 -0.11 -0.04 2.03 2.09 2jfpA1 PRO 45 HG3 0.03 0.06 0.01 -0.04 2.03 2.08 2jfpA1 PRO 45 HD2 0.06 0.17 -0.42 -0.04 3.68 3.45 2jfpA1 PRO 45 HD3 0.03 -0.04 0.04 -0.04 3.65 3.64 2jfpA1 ARG 46 H 0.01 0.27 -0.33 -0.55 8.46 7.86 2jfpA1 ARG 46 HA -0.05 0.13 0.49 -0.75 4.34 4.16 2jfpA1 ARG 46 HB2 -0.12 0.02 0.11 -0.04 1.90 1.87 2jfpA1 ARG 46 HB3 -0.20 -0.01 0.05 -0.04 1.80 1.60 2jfpA1 ARG 46 HG2 -0.02 0.03 0.03 -0.04 1.67 1.66 2jfpA1 ARG 46 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 2jfpA1 ARG 46 HD2 -0.10 -0.20 0.09 -0.04 3.22 2.96 2jfpA1 ARG 46 HD3 -0.17 -0.04 -0.02 -0.04 3.22 2.95 2jfpA1 PRO 47 HA -0.06 0.12 0.50 -0.51 4.44 4.49 2jfpA1 PRO 47 HB2 -0.08 -0.08 0.06 -0.04 2.28 2.14 2jfpA1 PRO 47 HB3 -0.06 0.14 0.15 -0.04 2.02 2.21 2jfpA1 PRO 47 HG2 -0.16 -0.17 0.11 -0.04 2.03 1.77 2jfpA1 PRO 47 HG3 -0.09 0.14 0.09 -0.04 2.03 2.13 2jfpA1 PRO 47 HD2 -0.12 0.09 0.24 -0.04 3.68 3.85 2jfpA1 PRO 47 HD3 -0.06 0.23 0.21 -0.04 3.65 3.98 2jfpA1 ALA 48 H -0.05 0.22 0.19 -0.55 8.40 8.20 2jfpA1 ALA 48 HA -0.07 0.07 0.39 -0.75 4.34 3.98 2jfpA1 ALA 48 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 2jfpA1 GLU 49 H -0.06 0.15 -0.07 -0.55 8.60 8.07 2jfpA1 GLU 49 HA -0.04 0.11 0.38 -0.75 4.29 3.98 2jfpA1 GLU 49 HB2 -0.04 0.07 0.06 -0.04 2.09 2.14 2jfpA1 GLU 49 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 2jfpA1 GLU 49 HG2 -0.09 -0.04 -0.12 -0.04 2.34 2.05 2jfpA1 GLU 49 HG3 -0.05 0.08 -0.05 -0.04 2.34 2.28 2jfpA1 GLN 50 H -0.18 0.17 -0.50 -0.55 8.47 7.42 2jfpA1 GLN 50 HA -0.35 0.11 0.52 -0.75 4.36 3.89 2jfpA1 GLN 50 HB2 -0.27 -0.00 0.06 -0.04 2.15 1.91 2jfpA1 GLN 50 HB3 -0.34 0.15 0.09 -0.04 2.02 1.89 2jfpA1 GLN 50 HG2 -1.20 -0.03 -0.19 -0.04 2.40 0.94 2jfpA1 GLN 50 HG3 -1.08 -0.01 0.04 -0.04 2.39 1.30 2jfpA1 GLN 50 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 2jfpA1 GLN 50 HE22 -0.12 0.00 0.01 -0.04 7.69 7.55 2jfpA1 VAL 51 H -0.27 0.51 -0.09 -0.55 8.24 7.85 2jfpA1 VAL 51 HA -0.53 -0.00 0.38 -0.75 4.13 3.22 2jfpA1 VAL 51 HB -0.12 0.17 0.09 -0.04 2.12 2.21 2jfpA1 VAL 51 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.67 2jfpA1 VAL 51 HG23 -0.19 0.01 -0.09 -0.04 0.95 0.64 2jfpA1 VAL 52 H -0.11 0.55 -0.23 -0.55 8.24 7.90 2jfpA1 VAL 52 HA -0.03 -0.03 0.33 -0.75 4.13 3.65 2jfpA1 VAL 52 HB 0.01 0.11 0.11 -0.04 2.12 2.30 2jfpA1 VAL 52 HG13 0.18 0.00 -0.12 -0.04 0.97 0.98 2jfpA1 VAL 52 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.81 2jfpA1 GLN 53 H -0.06 0.42 -0.26 -0.55 8.47 8.02 2jfpA1 GLN 53 HA 0.19 0.06 0.37 -0.75 4.36 4.22 2jfpA1 GLN 53 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 2jfpA1 GLN 53 HB3 -0.11 0.10 0.21 -0.04 2.02 2.17 2jfpA1 GLN 53 HG2 0.21 -0.04 -0.19 -0.04 2.40 2.33 2jfpA1 GLN 53 HG3 0.08 0.01 0.01 -0.04 2.39 2.46 2jfpA1 GLN 53 HE21 0.22 0.01 -0.03 -0.04 6.97 7.13 2jfpA1 GLN 53 HE22 0.21 -0.01 -0.08 -0.04 7.69 7.77 2jfpA1 PHE 54 H -0.05 0.64 -0.07 -0.55 8.34 8.31 2jfpA1 PHE 54 HA 0.00 0.06 0.38 -0.75 4.62 4.31 2jfpA1 PHE 54 HB2 -0.36 0.02 0.10 -0.04 3.15 2.88 2jfpA1 PHE 54 HB3 -0.04 -0.10 -0.03 -0.04 3.06 2.85 2jfpA1 PHE 54 HD2 -0.35 -0.09 -0.08 -0.04 7.28 6.71 2jfpA1 PHE 54 HE2 -0.07 0.04 -0.02 -0.04 7.38 7.28 2jfpA1 PHE 54 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 2jfpA1 THR 55 H 0.11 0.61 -0.31 -0.55 8.28 8.13 2jfpA1 THR 55 HA 0.13 -0.08 0.39 -0.75 4.39 4.08 2jfpA1 THR 55 HB -0.08 0.18 0.11 -0.04 4.32 4.49 2jfpA1 THR 55 HG23 -0.14 -0.03 -0.14 -0.04 1.22 0.87 2jfpA1 TRP 56 H 0.24 0.61 -0.16 -0.55 7.97 8.12 2jfpA1 TRP 56 HA 0.02 0.02 0.45 -0.75 4.62 4.35 2jfpA1 TRP 56 HB2 0.02 0.16 0.20 -0.04 3.23 3.57 2jfpA1 TRP 56 HB3 0.02 0.00 -0.05 -0.04 3.23 3.17 2jfpA1 TRP 56 HD1 -0.00 -0.00 -0.09 -0.04 7.22 7.09 2jfpA1 TRP 56 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.04 2jfpA1 TRP 56 HE3 0.01 -0.09 0.04 -0.04 7.59 7.50 2jfpA1 TRP 56 HZ2 -0.01 0.08 -0.13 -0.04 7.44 7.35 2jfpA1 TRP 56 HZ3 -0.00 0.04 -0.08 -0.04 7.13 7.04 2jfpA1 TRP 56 HH2 -0.01 0.10 -0.05 -0.04 7.19 7.18 2jfpA1 GLU 57 H 0.25 0.48 -0.19 -0.55 8.60 8.60 2jfpA1 GLU 57 HA 0.14 0.07 0.38 -0.75 4.29 4.13 2jfpA1 GLU 57 HB2 0.07 0.07 0.11 -0.04 2.09 2.29 2jfpA1 GLU 57 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 2jfpA1 GLU 57 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 2jfpA1 GLU 57 HG3 0.19 0.32 -0.01 -0.04 2.34 2.81 2jfpA1 MET 58 H 0.11 0.45 -0.22 -0.55 8.47 8.26 2jfpA1 MET 58 HA 0.04 0.04 0.38 -0.75 4.52 4.22 2jfpA1 MET 58 HB2 0.04 0.08 0.10 -0.04 2.15 2.34 2jfpA1 MET 58 HB3 -0.00 -0.05 -0.04 -0.04 2.03 1.89 2jfpA1 MET 58 HG2 -0.05 -0.02 -0.06 -0.04 2.63 2.46 2jfpA1 MET 58 HG3 0.07 0.20 0.01 -0.04 2.56 2.81 2jfpA1 MET 58 HE3 0.10 -0.03 -0.21 -0.04 2.10 1.92 2jfpA1 ALA 59 H 0.09 0.55 -0.19 -0.55 8.40 8.31 2jfpA1 ALA 59 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 2jfpA1 ALA 59 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2jfpA1 ASP 60 H 0.24 0.78 -0.13 -0.55 8.40 8.74 2jfpA1 ASP 60 HA 0.14 0.02 0.38 -0.75 4.63 4.42 2jfpA1 ASP 60 HB2 0.14 0.10 0.13 -0.04 2.71 3.04 2jfpA1 ASP 60 HB3 0.08 -0.03 -0.00 -0.04 2.70 2.71 2jfpA1 PHE 61 H 0.21 0.41 -0.33 -0.55 8.34 8.08 2jfpA1 PHE 61 HA -0.05 0.04 0.38 -0.75 4.62 4.24 2jfpA1 PHE 61 HB2 -0.05 0.05 0.10 -0.04 3.15 3.21 2jfpA1 PHE 61 HB3 -0.07 0.11 0.11 -0.04 3.06 3.17 2jfpA1 PHE 61 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.03 2jfpA1 PHE 61 HE2 -0.49 -0.01 -0.07 -0.04 7.38 6.77 2jfpA1 PHE 61 HZ -0.48 -0.01 -0.07 -0.04 7.32 6.71 2jfpA1 LEU 62 H 0.09 0.41 -0.24 -0.55 8.37 8.09 2jfpA1 LEU 62 HA -0.17 0.09 0.54 -0.75 4.35 4.06 2jfpA1 LEU 62 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 2jfpA1 LEU 62 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2jfpA1 LEU 62 HG 0.10 0.10 -0.06 -0.04 1.64 1.73 2jfpA1 LEU 62 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2jfpA1 LEU 62 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.71 2jfpA1 LEU 63 H 0.01 0.56 -0.09 -0.55 8.37 8.31 2jfpA1 LEU 63 HA -0.01 0.05 0.40 -0.75 4.35 4.04 2jfpA1 LEU 63 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 2jfpA1 LEU 63 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.62 2jfpA1 LEU 63 HG 0.05 0.05 -0.02 -0.04 1.64 1.68 2jfpA1 LEU 63 HD13 0.18 -0.03 -0.15 -0.04 0.93 0.89 2jfpA1 LEU 63 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2jfpA1 LYS 64 H -0.09 0.37 -0.44 -0.55 8.42 7.69 2jfpA1 LYS 64 HA -0.07 0.03 0.39 -0.75 4.32 3.92 2jfpA1 LYS 64 HB2 -0.28 0.23 0.06 -0.04 1.87 1.85 2jfpA1 LYS 64 HB3 -0.15 -0.07 0.04 -0.04 1.79 1.57 2jfpA1 LYS 64 HG2 -0.05 0.25 0.10 -0.04 1.46 1.71 2jfpA1 LYS 64 HG3 -0.09 -0.07 0.03 -0.04 1.46 1.28 2jfpA1 LYS 64 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 2jfpA1 LYS 64 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.60 2jfpA1 LYS 64 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2jfpA1 LYS 64 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2jfpA1 LYS 65 H -0.16 0.27 -0.54 -0.55 8.42 7.43 2jfpA1 LYS 65 HA -0.11 0.07 0.55 -0.75 4.32 4.07 2jfpA1 LYS 65 HB2 -0.10 0.09 0.08 -0.04 1.87 1.90 2jfpA1 LYS 65 HB3 -0.07 -0.05 0.13 -0.04 1.79 1.75 2jfpA1 LYS 65 HG2 -0.43 0.18 0.09 -0.04 1.46 1.26 2jfpA1 LYS 65 HG3 -0.29 -0.11 -0.00 -0.04 1.46 1.02 2jfpA1 LYS 65 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 2jfpA1 LYS 65 HD3 -0.26 0.04 -0.10 -0.04 1.68 1.32 2jfpA1 LYS 65 HE2 -0.91 0.03 -0.05 -0.04 2.99 2.02 2jfpA1 LYS 65 HE3 -0.65 -0.06 -0.06 -0.04 2.99 2.17 2jfpA1 ARG 66 H -0.05 0.38 -0.68 -0.55 8.46 7.55 2jfpA1 ARG 66 HA -0.02 0.11 0.29 -0.75 4.34 3.96 2jfpA1 ARG 66 HB2 -0.02 0.08 0.00 -0.04 1.90 1.93 2jfpA1 ARG 66 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 2jfpA1 ARG 66 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.59 2jfpA1 ARG 66 HG3 -0.04 0.01 -0.38 -0.04 1.67 1.22 2jfpA1 ARG 66 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 2jfpA1 ARG 66 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2jfpA1 ILE 67 H -0.03 0.13 -0.21 -0.55 8.25 7.59 2jfpA1 ILE 67 HA -0.00 0.12 0.41 -0.75 4.18 3.95 2jfpA1 ILE 67 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 2jfpA1 ILE 67 HG12 -0.02 0.07 -0.26 -0.04 1.49 1.24 2jfpA1 ILE 67 HG13 -0.02 0.02 -0.24 -0.04 1.21 0.93 2jfpA1 ILE 67 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2jfpA1 ILE 67 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.62 2jfpA1 LYS 68 H 0.00 0.51 0.19 -0.55 8.42 8.57 2jfpA1 LYS 68 HA -0.02 0.14 0.66 -0.75 4.32 4.35 2jfpA1 LYS 68 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 2jfpA1 LYS 68 HB3 0.01 0.14 0.05 -0.04 1.79 1.95 2jfpA1 LYS 68 HG2 0.02 0.05 -0.26 -0.04 1.46 1.23 2jfpA1 LYS 68 HG3 0.01 -0.14 -0.35 -0.04 1.46 0.94 2jfpA1 LYS 68 HD2 0.04 0.02 -0.01 -0.04 1.69 1.69 2jfpA1 LYS 68 HD3 0.04 0.13 -0.08 -0.04 1.68 1.72 2jfpA1 LYS 68 HE2 0.07 -0.04 -0.12 -0.04 2.99 2.86 2jfpA1 LYS 68 HE3 0.05 -0.21 -0.08 -0.04 2.99 2.71 2jfpA1 MET 69 H -0.02 0.19 0.01 -0.55 8.47 8.11 2jfpA1 MET 69 HA -0.07 0.25 0.53 -0.75 4.52 4.48 2jfpA1 MET 69 HB2 -0.03 0.18 -0.15 -0.04 2.15 2.11 2jfpA1 MET 69 HB3 -0.00 -0.08 -0.08 -0.04 2.03 1.83 2jfpA1 MET 69 HG2 -0.02 -0.10 -0.43 -0.04 2.63 2.04 2jfpA1 MET 69 HG3 -0.05 0.04 -0.14 -0.04 2.56 2.38 2jfpA1 MET 69 HE3 0.04 0.03 -0.16 -0.04 2.10 1.98 2jfpA1 LEU 70 H -0.06 0.70 0.20 -0.55 8.37 8.66 2jfpA1 LEU 70 HA -0.04 0.23 1.07 -0.75 4.35 4.86 2jfpA1 LEU 70 HB2 -0.05 0.07 -0.12 -0.04 1.64 1.50 2jfpA1 LEU 70 HB3 -0.07 0.05 0.08 -0.04 1.64 1.65 2jfpA1 LEU 70 HG -0.08 -0.14 -0.47 -0.04 1.64 0.91 2jfpA1 LEU 70 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.69 2jfpA1 LEU 70 HD23 -0.13 -0.00 -0.13 -0.04 0.89 0.59 2jfpA1 VAL 71 H -0.03 0.92 0.35 -0.55 8.24 8.93 2jfpA1 VAL 71 HA -0.03 0.19 1.08 -0.75 4.13 4.62 2jfpA1 VAL 71 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 2jfpA1 VAL 71 HG13 -0.00 -0.04 -0.25 -0.04 0.97 0.64 2jfpA1 VAL 71 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.76 2jfpA1 ILE 72 H -0.05 0.74 0.18 -0.55 8.25 8.56 2jfpA1 ILE 72 HA -0.06 0.10 0.68 -0.75 4.18 4.15 2jfpA1 ILE 72 HB -0.06 -0.05 0.23 -0.04 1.89 1.97 2jfpA1 ILE 72 HG12 -0.11 0.04 -0.14 -0.04 1.49 1.23 2jfpA1 ILE 72 HG13 -0.10 0.11 -0.18 -0.04 1.21 1.01 2jfpA1 ILE 72 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.71 2jfpA1 ILE 72 HD13 -0.14 0.00 -0.18 -0.04 0.88 0.51 2jfpA1 ALA 73 H -0.04 0.47 0.10 -0.55 8.40 8.37 2jfpA1 ALA 73 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2jfpA1 ALA 73 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 2jfpA1 CYS 74 H -0.02 0.75 -0.63 -0.55 8.50 8.05 2jfpA1 CYS 74 HA -0.01 -0.05 0.78 -0.75 4.58 4.55 2jfpA1 CYS 74 HB2 -0.04 0.08 -0.08 -0.04 2.97 2.89 2jfpA1 CYS 74 HB3 -0.01 0.14 -0.02 -0.04 2.97 3.04 2jfpA1 ASN 75 H 0.00 0.06 0.16 -0.55 8.53 8.21 2jfpA1 ASN 75 HA -0.00 0.11 0.47 -0.75 4.76 4.58 2jfpA1 ASN 75 HB2 0.02 -0.12 0.28 -0.04 2.88 3.01 2jfpA1 ASN 75 HB3 0.10 0.10 0.08 -0.04 2.79 3.03 2jfpA1 ASN 75 HD21 0.03 0.14 -0.24 -0.04 7.03 6.92 2jfpA1 ASN 75 HD22 -0.02 -0.42 0.07 -0.04 7.74 7.34 2jfpA1 THR 76 H 0.02 -0.01 -0.00 -0.55 8.28 7.74 2jfpA1 THR 76 HA 0.03 0.10 0.30 -0.75 4.39 4.07 2jfpA1 THR 76 HB 0.11 -0.05 0.02 -0.04 4.32 4.36 2jfpA1 THR 76 HG23 0.09 0.04 -0.24 -0.04 1.22 1.07 2jfpA1 ALA 77 H 0.05 -0.03 -0.36 -0.55 8.40 7.51 2jfpA1 ALA 77 HA 0.03 0.17 0.48 -0.75 4.34 4.27 2jfpA1 ALA 77 HB3 0.07 0.03 -0.02 -0.04 1.41 1.45 2jfpA1 THR 78 H -0.02 0.50 0.00 -0.55 8.28 8.22 2jfpA1 THR 78 HA -0.06 0.06 0.47 -0.75 4.39 4.10 2jfpA1 THR 78 HB -0.05 0.01 0.25 -0.04 4.32 4.48 2jfpA1 THR 78 HG23 -0.08 -0.04 -0.01 -0.04 1.22 1.05 2jfpA1 ALA 79 H -0.03 0.52 -0.17 -0.55 8.40 8.17 2jfpA1 ALA 79 HA -0.07 0.03 0.39 -0.75 4.34 3.94 2jfpA1 ALA 79 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2jfpA1 VAL 80 H -0.03 0.13 -0.29 -0.55 8.24 7.50 2jfpA1 VAL 80 HA -0.03 0.29 1.00 -0.75 4.13 4.64 2jfpA1 VAL 80 HB -0.03 -0.00 0.07 -0.04 2.12 2.11 2jfpA1 VAL 80 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 2jfpA1 VAL 80 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2jfpA1 ALA 81 H -0.06 0.48 0.05 -0.55 8.40 8.33 2jfpA1 ALA 81 HA -0.07 0.24 1.03 -0.75 4.34 4.78 2jfpA1 ALA 81 HB3 -0.16 0.01 -0.00 -0.04 1.41 1.22 2jfpA1 LEU 82 H -0.08 0.31 0.10 -0.55 8.37 8.15 2jfpA1 LEU 82 HA -0.12 0.03 0.32 -0.75 4.35 3.82 2jfpA1 LEU 82 HB2 -0.07 -0.13 0.23 -0.04 1.64 1.62 2jfpA1 LEU 82 HB3 -0.06 0.08 0.18 -0.04 1.64 1.79 2jfpA1 LEU 82 HG -0.05 0.10 -0.26 -0.04 1.64 1.38 2jfpA1 LEU 82 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 2jfpA1 LEU 82 HD23 -0.06 -0.03 0.02 -0.04 0.89 0.78 2jfpA1 GLU 83 H -0.05 0.15 -0.13 -0.55 8.60 8.02 2jfpA1 GLU 83 HA -0.03 0.09 0.35 -0.75 4.29 3.95 2jfpA1 GLU 83 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2jfpA1 GLU 83 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 2jfpA1 GLU 83 HG2 0.01 0.04 -0.25 -0.04 2.34 2.09 2jfpA1 GLU 83 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 2jfpA1 GLU 84 H -0.02 0.08 -0.26 -0.55 8.60 7.86 2jfpA1 GLU 84 HA 0.07 0.09 0.41 -0.75 4.29 4.10 2jfpA1 GLU 84 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2jfpA1 GLU 84 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 2jfpA1 GLU 84 HG2 0.47 0.04 -0.32 -0.04 2.34 2.49 2jfpA1 GLU 84 HG3 0.23 0.02 -0.01 -0.04 2.34 2.54 2jfpA1 ILE 85 H -0.16 0.50 -0.07 -0.55 8.25 7.96 2jfpA1 ILE 85 HA -0.23 0.06 0.44 -0.75 4.18 3.69 2jfpA1 ILE 85 HB -0.35 0.03 0.04 -0.04 1.89 1.57 2jfpA1 ILE 85 HG12 -2.36 0.02 -0.04 -0.04 1.49 -0.94 2jfpA1 ILE 85 HG13 -0.73 0.04 0.02 -0.04 1.21 0.51 2jfpA1 ILE 85 HG23 -0.49 0.00 -0.16 -0.04 0.93 0.24 2jfpA1 ILE 85 HD13 -0.72 -0.04 -0.17 -0.04 0.88 -0.10 2jfpA1 LYS 86 H -0.08 0.57 -0.06 -0.55 8.42 8.30 2jfpA1 LYS 86 HA -0.05 0.06 0.39 -0.75 4.32 3.96 2jfpA1 LYS 86 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.80 2jfpA1 LYS 86 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 2jfpA1 LYS 86 HG2 -0.00 -0.00 -0.13 -0.04 1.46 1.28 2jfpA1 LYS 86 HG3 -0.02 0.09 0.02 -0.04 1.46 1.52 2jfpA1 LYS 86 HD2 0.00 -0.00 0.03 -0.04 1.69 1.67 2jfpA1 LYS 86 HD3 -0.03 0.12 0.13 -0.04 1.68 1.86 2jfpA1 LYS 86 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2jfpA1 LYS 86 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2jfpA1 ALA 87 H 0.02 0.39 -0.20 -0.55 8.40 8.06 2jfpA1 ALA 87 HA 0.03 0.05 0.40 -0.75 4.34 4.07 2jfpA1 ALA 87 HB3 0.05 -0.02 0.09 -0.04 1.41 1.48 2jfpA1 ALA 88 H 0.13 0.23 -0.35 -0.55 8.40 7.86 2jfpA1 ALA 88 HA 0.11 0.06 0.60 -0.75 4.34 4.36 2jfpA1 ALA 88 HB3 0.36 -0.04 0.08 -0.04 1.41 1.76 2jfpA1 LEU 89 H 0.09 0.44 -0.04 -0.55 8.37 8.31 2jfpA1 LEU 89 HA 0.09 0.14 0.78 -0.75 4.35 4.60 2jfpA1 LEU 89 HB2 -0.00 0.10 0.04 -0.04 1.64 1.74 2jfpA1 LEU 89 HB3 0.03 -0.10 0.03 -0.04 1.64 1.55 2jfpA1 LEU 89 HG 0.12 0.12 0.03 -0.04 1.64 1.87 2jfpA1 LEU 89 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 2jfpA1 LEU 89 HD23 0.30 0.00 -0.17 -0.04 0.89 0.98 2jfpA1 PRO 90 HA 0.00 0.10 0.49 -0.51 4.44 4.52 2jfpA1 PRO 90 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2jfpA1 PRO 90 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2jfpA1 PRO 90 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 2jfpA1 PRO 90 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2jfpA1 PRO 90 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2jfpA1 PRO 90 HD3 0.05 0.15 0.29 -0.04 3.65 4.09 2jfpA1 ILE 91 H -0.03 -0.01 -0.24 -0.55 8.25 7.42 2jfpA1 ILE 91 HA -0.14 0.24 0.78 -0.75 4.18 4.30 2jfpA1 ILE 91 HB -0.09 0.20 -0.23 -0.04 1.89 1.74 2jfpA1 ILE 91 HG12 -0.03 -0.11 -0.07 -0.04 1.49 1.25 2jfpA1 ILE 91 HG13 -0.06 0.00 -0.35 -0.04 1.21 0.76 2jfpA1 ILE 91 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 2jfpA1 ILE 91 HD13 -0.03 -0.02 -0.31 -0.04 0.88 0.49 2jfpA1 PRO 92 HA -0.28 0.05 0.41 -0.51 4.44 4.11 2jfpA1 PRO 92 HB2 -0.17 -0.09 0.00 -0.04 2.28 1.99 2jfpA1 PRO 92 HB3 -0.28 -0.03 0.02 -0.04 2.02 1.69 2jfpA1 PRO 92 HG2 -0.43 0.06 0.04 -0.04 2.03 1.65 2jfpA1 PRO 92 HG3 -1.62 0.05 0.05 -0.04 2.03 0.47 2jfpA1 PRO 92 HD2 -0.19 0.35 0.35 -0.04 3.68 4.14 2jfpA1 PRO 92 HD3 -0.33 0.20 0.26 -0.04 3.65 3.74 2jfpA1 VAL 93 H -0.08 0.22 0.16 -0.55 8.24 7.98 2jfpA1 VAL 93 HA -0.08 0.25 0.94 -0.75 4.13 4.48 2jfpA1 VAL 93 HB -0.07 -0.04 0.13 -0.04 2.12 2.09 2jfpA1 VAL 93 HG13 -0.12 -0.06 -0.19 -0.04 0.97 0.56 2jfpA1 VAL 93 HG23 -0.09 0.10 -0.27 -0.04 0.95 0.65 2jfpA1 VAL 94 H -0.05 0.78 0.33 -0.55 8.24 8.75 2jfpA1 VAL 94 HA -0.03 0.17 1.03 -0.75 4.13 4.55 2jfpA1 VAL 94 HB -0.02 -0.06 0.08 -0.04 2.12 2.07 2jfpA1 VAL 94 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2jfpA1 VAL 94 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.72 2jfpA1 GLY 95 H -0.04 0.22 0.19 -0.55 8.43 8.26 2jfpA1 GLY 95 HA2 -0.05 0.15 0.81 -0.51 4.01 4.41 2jfpA1 GLY 95 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 2jfpA1 VAL 96 H -0.04 0.07 0.14 -0.55 8.24 7.87 2jfpA1 VAL 96 HA -0.00 0.37 0.85 -0.75 4.13 4.59 2jfpA1 VAL 96 HB 0.03 -0.04 -0.17 -0.04 2.12 1.91 2jfpA1 VAL 96 HG13 0.01 0.06 -0.15 -0.04 0.97 0.85 2jfpA1 VAL 96 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 2jfpA1 ILE 97 H -0.09 0.07 -0.06 -0.55 8.25 7.61 2jfpA1 ILE 97 HA -0.17 0.08 0.48 -0.75 4.18 3.81 2jfpA1 ILE 97 HB -0.23 0.06 0.05 -0.04 1.89 1.72 2jfpA1 ILE 97 HG12 -0.35 -0.02 -0.03 -0.04 1.49 1.05 2jfpA1 ILE 97 HG13 -0.14 -0.16 0.03 -0.04 1.21 0.90 2jfpA1 ILE 97 HG23 -0.95 0.03 -0.25 -0.04 0.93 -0.29 2jfpA1 ILE 97 HD13 -0.19 0.05 -0.04 -0.04 0.88 0.65 2jfpA1 LEU 98 H -0.09 0.10 -0.07 -0.55 8.37 7.76 2jfpA1 LEU 98 HA -0.06 0.08 0.33 -0.75 4.35 3.95 2jfpA1 LEU 98 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 2jfpA1 LEU 98 HB3 -0.03 0.10 -0.05 -0.04 1.64 1.63 2jfpA1 LEU 98 HG -0.08 -0.14 0.00 -0.04 1.64 1.38 2jfpA1 LEU 98 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.86 2jfpA1 LEU 98 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.79 2jfpA1 PRO 99 HA 0.02 0.14 0.36 -0.51 4.44 4.45 2jfpA1 PRO 99 HB2 0.03 0.07 -0.19 -0.04 2.28 2.15 2jfpA1 PRO 99 HB3 0.02 0.16 -0.23 -0.04 2.02 1.93 2jfpA1 PRO 99 HG2 0.00 0.12 0.02 -0.04 2.03 2.14 2jfpA1 PRO 99 HG3 0.00 0.09 -0.04 -0.04 2.03 2.04 2jfpA1 PRO 99 HD2 -0.01 -0.04 -0.67 -0.04 3.68 2.93 2jfpA1 PRO 99 HD3 -0.03 0.02 -0.10 -0.04 3.65 3.51 2jfpA1 GLY 100 H 0.07 0.29 -0.38 -0.55 8.43 7.86 2jfpA1 GLY 100 HA2 0.08 0.06 0.42 -0.51 4.01 4.05 2jfpA1 GLY 100 HA3 0.17 -0.04 0.24 -0.51 4.01 3.87 2jfpA1 ALA 101 H 0.10 0.43 -0.16 -0.55 8.40 8.22 2jfpA1 ALA 101 HA 0.15 0.00 0.37 -0.75 4.34 4.11 2jfpA1 ALA 101 HB3 0.06 0.02 -0.04 -0.04 1.41 1.42 2jfpA1 ARG 102 H 0.04 0.57 -0.16 -0.55 8.46 8.35 2jfpA1 ARG 102 HA 0.02 0.08 0.35 -0.75 4.34 4.04 2jfpA1 ARG 102 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 2jfpA1 ARG 102 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 2jfpA1 ARG 102 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2jfpA1 ARG 102 HG3 0.01 0.17 -0.01 -0.04 1.67 1.80 2jfpA1 ARG 102 HD2 0.00 0.03 -0.05 -0.04 3.22 3.17 2jfpA1 ARG 102 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2jfpA1 ALA 103 H 0.04 0.31 -0.35 -0.55 8.40 7.86 2jfpA1 ALA 103 HA 0.03 0.08 0.34 -0.75 4.34 4.03 2jfpA1 ALA 103 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2jfpA1 ALA 104 H 0.05 0.49 -0.17 -0.55 8.40 8.22 2jfpA1 ALA 104 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2jfpA1 ALA 104 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2jfpA1 VAL 105 H 0.04 0.49 -0.23 -0.55 8.24 7.99 2jfpA1 VAL 105 HA 0.02 -0.02 0.33 -0.75 4.13 3.71 2jfpA1 VAL 105 HB 0.02 0.14 0.09 -0.04 2.12 2.33 2jfpA1 VAL 105 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 2jfpA1 VAL 105 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 2jfpA1 LYS 106 H 0.02 0.27 -0.44 -0.55 8.42 7.71 2jfpA1 LYS 106 HA 0.01 0.08 0.48 -0.75 4.32 4.14 2jfpA1 LYS 106 HB2 0.02 0.09 0.11 -0.04 1.87 2.04 2jfpA1 LYS 106 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2jfpA1 LYS 106 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2jfpA1 LYS 106 HG3 0.02 0.27 0.05 -0.04 1.46 1.76 2jfpA1 LYS 106 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.53 2jfpA1 LYS 106 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2jfpA1 LYS 106 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2jfpA1 LYS 106 HE3 0.01 0.00 -0.13 -0.04 2.99 2.83 2jfpA1 VAL 107 H 0.02 0.28 -0.13 -0.55 8.24 7.87 2jfpA1 VAL 107 HA 0.02 0.15 0.67 -0.75 4.13 4.21 2jfpA1 VAL 107 HB 0.02 -0.05 0.05 -0.04 2.12 2.11 2jfpA1 VAL 107 HG13 0.02 0.06 -0.02 -0.04 0.97 0.98 2jfpA1 VAL 107 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2jfpA1 THR 108 H 0.02 0.42 -0.14 -0.55 8.28 8.03 2jfpA1 THR 108 HA 0.02 -0.03 0.38 -0.75 4.39 4.01 2jfpA1 THR 108 HB 0.02 0.07 -0.01 -0.04 4.32 4.36 2jfpA1 THR 108 HG23 0.02 0.07 -0.08 -0.04 1.22 1.18 2jfpA1 LYS 109 H 0.02 -0.03 0.25 -0.55 8.42 8.11 2jfpA1 LYS 109 HA 0.01 0.28 0.89 -0.75 4.32 4.74 2jfpA1 LYS 109 HB2 0.02 -0.06 0.16 -0.04 1.87 1.94 2jfpA1 LYS 109 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2jfpA1 LYS 109 HG2 0.02 0.18 -0.02 -0.04 1.46 1.60 2jfpA1 LYS 109 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 2jfpA1 LYS 109 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 2jfpA1 LYS 109 HD3 0.01 0.16 -0.11 -0.04 1.68 1.70 2jfpA1 LYS 109 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2jfpA1 LYS 109 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2jfpA1 ASN 110 H 0.02 -0.02 0.18 -0.55 8.53 8.16 2jfpA1 ASN 110 HA 0.01 0.26 0.79 -0.75 4.76 5.06 2jfpA1 ASN 110 HB2 0.01 0.07 0.18 -0.04 2.88 3.09 2jfpA1 ASN 110 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 2jfpA1 ASN 110 HD21 0.03 0.07 0.02 -0.04 7.03 7.11 2jfpA1 ASN 110 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2jfpA1 ASN 111 H 0.01 0.05 -0.45 -0.55 8.53 7.59 2jfpA1 ASN 111 HA 0.01 0.02 0.16 -0.75 4.76 4.21 2jfpA1 ASN 111 HB2 0.01 0.21 -0.24 -0.04 2.88 2.81 2jfpA1 ASN 111 HB3 0.01 -0.04 0.16 -0.04 2.79 2.89 2jfpA1 ASN 111 HD21 0.01 0.00 -0.12 -0.04 7.03 6.89 2jfpA1 ASN 111 HD22 0.01 0.02 -0.17 -0.04 7.74 7.56 2jfpA1 LYS 112 H 0.02 -0.04 -0.31 -0.55 8.42 7.54 2jfpA1 LYS 112 HA 0.01 0.31 0.97 -0.75 4.32 4.87 2jfpA1 LYS 112 HB2 0.02 -0.12 0.14 -0.04 1.87 1.86 2jfpA1 LYS 112 HB3 0.02 -0.05 -0.05 -0.04 1.79 1.67 2jfpA1 LYS 112 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 2jfpA1 LYS 112 HG3 0.01 0.16 -0.19 -0.04 1.46 1.40 2jfpA1 LYS 112 HD2 0.01 0.06 -0.02 -0.04 1.69 1.71 2jfpA1 LYS 112 HD3 0.02 0.09 -0.19 -0.04 1.68 1.55 2jfpA1 LYS 112 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 2jfpA1 LYS 112 HE3 0.01 -0.06 0.02 -0.04 2.99 2.91 2jfpA1 ILE 113 H 0.01 0.65 0.13 -0.55 8.25 8.50 2jfpA1 ILE 113 HA 0.01 0.22 1.12 -0.75 4.18 4.78 2jfpA1 ILE 113 HB 0.02 0.02 -0.05 -0.04 1.89 1.83 2jfpA1 ILE 113 HG12 0.02 0.00 -0.18 -0.04 1.49 1.29 2jfpA1 ILE 113 HG13 0.02 -0.07 -0.34 -0.04 1.21 0.78 2jfpA1 ILE 113 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.66 2jfpA1 ILE 113 HD13 0.02 0.02 -0.27 -0.04 0.88 0.61 2jfpA1 GLY 114 H -0.00 0.69 0.44 -0.55 8.43 9.02 2jfpA1 GLY 114 HA2 -0.01 0.25 1.04 -0.51 4.01 4.78 2jfpA1 GLY 114 HA3 -0.01 0.00 0.41 -0.51 4.01 3.91 2jfpA1 VAL 115 H -0.03 0.58 0.34 -0.55 8.24 8.58 2jfpA1 VAL 115 HA -0.14 0.09 0.87 -0.75 4.13 4.19 2jfpA1 VAL 115 HB -0.06 -0.02 0.03 -0.04 2.12 2.03 2jfpA1 VAL 115 HG13 -0.41 -0.06 -0.20 -0.04 0.97 0.26 2jfpA1 VAL 115 HG23 -0.11 0.01 -0.36 -0.04 0.95 0.45 2jfpA1 ILE 116 H -0.03 0.53 0.32 -0.55 8.25 8.52 2jfpA1 ILE 116 HA 0.01 0.46 1.18 -0.75 4.18 5.08 2jfpA1 ILE 116 HB 0.14 -0.06 0.03 -0.04 1.89 1.96 2jfpA1 ILE 116 HG12 0.10 0.18 0.12 -0.04 1.49 1.85 2jfpA1 ILE 116 HG13 0.36 -0.25 0.13 -0.04 1.21 1.41 2jfpA1 ILE 116 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2jfpA1 ILE 116 HD13 0.16 0.01 -0.08 -0.04 0.88 0.93 2jfpA1 GLY 117 H 0.06 0.66 0.36 -0.55 8.43 8.97 2jfpA1 GLY 117 HA2 -0.14 -0.03 0.29 -0.51 4.01 3.61 2jfpA1 GLY 117 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2jfpA1 THR 118 H -0.04 0.05 0.16 -0.55 8.28 7.90 2jfpA1 THR 118 HA 0.02 0.15 0.44 -0.75 4.39 4.25 2jfpA1 THR 118 HB 0.02 0.01 0.26 -0.04 4.32 4.57 2jfpA1 THR 118 HG23 -0.02 0.01 0.14 -0.04 1.22 1.30 2jfpA1 LEU 119 H 0.00 0.16 0.13 -0.55 8.37 8.12 2jfpA1 LEU 119 HA -0.00 0.11 0.44 -0.75 4.35 4.15 2jfpA1 LEU 119 HB2 0.00 0.10 0.02 -0.04 1.64 1.72 2jfpA1 LEU 119 HB3 -0.00 0.12 0.04 -0.04 1.64 1.76 2jfpA1 LEU 119 HG -0.01 -0.16 0.06 -0.04 1.64 1.49 2jfpA1 LEU 119 HD13 -0.00 0.03 0.01 -0.04 0.93 0.92 2jfpA1 LEU 119 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 2jfpA1 GLY 120 H 0.01 0.07 -0.04 -0.55 8.43 7.92 2jfpA1 GLY 120 HA2 -0.00 0.18 0.40 -0.51 4.01 4.08 2jfpA1 GLY 120 HA3 0.01 0.10 0.32 -0.51 4.01 3.92 2jfpA1 THR 121 H 0.02 -0.06 -0.21 -0.55 8.28 7.49 2jfpA1 THR 121 HA 0.02 0.13 0.39 -0.75 4.39 4.18 2jfpA1 THR 121 HB 0.05 0.03 0.03 -0.04 4.32 4.39 2jfpA1 THR 121 HG23 0.17 0.05 -0.09 -0.04 1.22 1.30 2jfpA1 ILE 122 H 0.03 0.40 -0.28 -0.55 8.25 7.85 2jfpA1 ILE 122 HA 0.05 -0.00 0.34 -0.75 4.18 3.81 2jfpA1 ILE 122 HB 0.01 0.09 0.02 -0.04 1.89 1.96 2jfpA1 ILE 122 HG12 0.02 0.18 -0.20 -0.04 1.49 1.45 2jfpA1 ILE 122 HG13 0.00 -0.02 -0.48 -0.04 1.21 0.67 2jfpA1 ILE 122 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 2jfpA1 ILE 122 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.56 2jfpA1 LYS 123 H 0.01 0.52 -0.15 -0.55 8.42 8.25 2jfpA1 LYS 123 HA 0.00 0.06 0.37 -0.75 4.32 4.00 2jfpA1 LYS 123 HB2 -0.00 0.00 0.13 -0.04 1.87 1.96 2jfpA1 LYS 123 HB3 -0.00 0.01 0.19 -0.04 1.79 1.95 2jfpA1 LYS 123 HG2 -0.01 0.02 -0.29 -0.04 1.46 1.15 2jfpA1 LYS 123 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2jfpA1 LYS 123 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2jfpA1 LYS 123 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2jfpA1 LYS 123 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jfpA1 LYS 123 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 2jfpA1 SER 124 H 0.01 0.32 -0.33 -0.55 8.46 7.91 2jfpA1 SER 124 HA -0.01 0.11 0.43 -0.75 4.49 4.27 2jfpA1 SER 124 HB2 -0.02 0.05 0.08 -0.04 3.95 4.03 2jfpA1 SER 124 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 2jfpA1 ALA 125 H 0.02 0.34 -0.51 -0.55 8.40 7.71 2jfpA1 ALA 125 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 2jfpA1 ALA 125 HB3 0.01 0.08 0.02 -0.04 1.41 1.48 2jfpA1 SER 126 H 0.00 0.15 -0.43 -0.55 8.46 7.63 2jfpA1 SER 126 HA -0.05 0.18 0.29 -0.75 4.49 4.15 2jfpA1 SER 126 HB2 -0.13 -0.12 0.04 -0.04 3.95 3.69 2jfpA1 SER 126 HB3 -0.16 -0.01 0.00 -0.04 3.93 3.73 2jfpA1 TYR 127 H 0.13 0.09 -0.21 -0.55 8.29 7.74 2jfpA1 TYR 127 HA -0.00 0.07 0.40 -0.75 4.56 4.27 2jfpA1 TYR 127 HB2 -0.00 -0.03 -0.03 -0.04 3.06 2.95 2jfpA1 TYR 127 HB3 0.00 0.12 -0.17 -0.04 2.98 2.89 2jfpA1 TYR 127 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.06 2jfpA1 TYR 127 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2jfpA1 GLU 128 H 0.11 0.05 -0.27 -0.55 8.60 7.95 2jfpA1 GLU 128 HA 0.06 0.08 0.34 -0.75 4.29 4.01 2jfpA1 GLU 128 HB2 0.05 -0.06 0.05 -0.04 2.09 2.08 2jfpA1 GLU 128 HB3 0.04 0.11 0.12 -0.04 1.99 2.21 2jfpA1 GLU 128 HG2 0.02 0.04 -0.23 -0.04 2.34 2.13 2jfpA1 GLU 128 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 2jfpA1 ILE 129 H 0.02 0.65 -0.13 -0.55 8.25 8.25 2jfpA1 ILE 129 HA 0.01 0.06 0.37 -0.75 4.18 3.86 2jfpA1 ILE 129 HB -0.02 0.03 0.09 -0.04 1.89 1.96 2jfpA1 ILE 129 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 2jfpA1 ILE 129 HG13 0.00 0.09 0.07 -0.04 1.21 1.34 2jfpA1 ILE 129 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2jfpA1 ILE 129 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2jfpA1 ALA 130 H -0.01 0.49 -0.16 -0.55 8.40 8.16 2jfpA1 ALA 130 HA -0.02 0.05 0.38 -0.75 4.34 4.00 2jfpA1 ALA 130 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 2jfpA1 ILE 131 H 0.05 0.64 -0.11 -0.55 8.25 8.29 2jfpA1 ILE 131 HA 0.04 0.02 0.37 -0.75 4.18 3.85 2jfpA1 ILE 131 HB 0.05 0.09 0.06 -0.04 1.89 2.05 2jfpA1 ILE 131 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.50 2jfpA1 ILE 131 HG13 0.13 0.03 0.04 -0.04 1.21 1.36 2jfpA1 ILE 131 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 2jfpA1 ILE 131 HD13 0.08 -0.04 -0.17 -0.04 0.88 0.71 2jfpA1 LYS 132 H 0.02 0.52 -0.23 -0.55 8.42 8.18 2jfpA1 LYS 132 HA 0.01 0.07 0.22 -0.75 4.32 3.87 2jfpA1 LYS 132 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 2jfpA1 LYS 132 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2jfpA1 LYS 132 HG2 0.02 0.27 0.12 -0.04 1.46 1.83 2jfpA1 LYS 132 HG3 0.01 -0.12 -0.04 -0.04 1.46 1.28 2jfpA1 LYS 132 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2jfpA1 LYS 132 HD3 0.01 0.07 0.02 -0.04 1.68 1.75 2jfpA1 LYS 132 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 2jfpA1 LYS 132 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 2jfpA1 SER 133 H 0.01 0.40 -0.33 -0.55 8.46 8.00 2jfpA1 SER 133 HA 0.00 0.02 0.40 -0.75 4.49 4.16 2jfpA1 SER 133 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 2jfpA1 SER 133 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 2jfpA1 LYS 134 H 0.01 0.23 -0.71 -0.55 8.42 7.39 2jfpA1 LYS 134 HA 0.01 0.14 0.91 -0.75 4.32 4.62 2jfpA1 LYS 134 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 2jfpA1 LYS 134 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 2jfpA1 LYS 134 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 2jfpA1 LYS 134 HG3 0.01 0.10 -0.19 -0.04 1.46 1.34 2jfpA1 LYS 134 HD2 0.02 -0.01 -0.23 -0.04 1.69 1.43 2jfpA1 LYS 134 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 2jfpA1 LYS 134 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.80 2jfpA1 LYS 134 HE3 0.01 -0.10 -0.14 -0.04 2.99 2.72 2jfpA1 ALA 135 H 0.01 0.68 0.10 -0.55 8.40 8.64 2jfpA1 ALA 135 HA 0.01 0.16 0.79 -0.75 4.34 4.54 2jfpA1 ALA 135 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2jfpA1 PRO 136 HA 0.01 0.05 0.44 -0.51 4.44 4.43 2jfpA1 PRO 136 HB2 0.01 -0.03 0.02 -0.04 2.28 2.23 2jfpA1 PRO 136 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2jfpA1 PRO 136 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 2jfpA1 PRO 136 HG3 0.01 0.34 0.13 -0.04 2.03 2.46 2jfpA1 PRO 136 HD2 0.01 0.04 0.12 -0.04 3.68 3.80 2jfpA1 PRO 136 HD3 0.01 0.23 -0.22 -0.04 3.65 3.63 2jfpA1 ALA 137 H 0.01 0.05 -0.36 -0.55 8.40 7.56 2jfpA1 ALA 137 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2jfpA1 ALA 137 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2jfpA1 ILE 138 H 0.01 0.41 -0.26 -0.55 8.25 7.87 2jfpA1 ILE 138 HA 0.01 0.09 0.52 -0.75 4.18 4.05 2jfpA1 ILE 138 HB 0.02 0.11 0.04 -0.04 1.89 2.01 2jfpA1 ILE 138 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 2jfpA1 ILE 138 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2jfpA1 ILE 138 HG23 0.02 -0.05 -0.37 -0.04 0.93 0.48 2jfpA1 ILE 138 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 2jfpA1 GLU 139 H 0.01 0.66 0.38 -0.55 8.60 9.11 2jfpA1 GLU 139 HA 0.01 0.08 0.70 -0.75 4.29 4.33 2jfpA1 GLU 139 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2jfpA1 GLU 139 HB3 0.01 0.08 0.34 -0.04 1.99 2.38 2jfpA1 GLU 139 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 2jfpA1 GLU 139 HG3 0.01 -0.07 -0.34 -0.04 2.34 1.90 2jfpA1 VAL 140 H 0.02 0.20 0.17 -0.55 8.24 8.08 2jfpA1 VAL 140 HA 0.01 0.41 1.02 -0.75 4.13 4.82 2jfpA1 VAL 140 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 2jfpA1 VAL 140 HG13 0.03 -0.05 -0.31 -0.04 0.97 0.60 2jfpA1 VAL 140 HG23 0.03 0.05 -0.19 -0.04 0.95 0.80 2jfpA1 THR 141 H 0.01 0.66 0.36 -0.55 8.28 8.76 2jfpA1 THR 141 HA 0.01 0.16 0.88 -0.75 4.39 4.69 2jfpA1 THR 141 HB 0.00 -0.09 0.15 -0.04 4.32 4.34 2jfpA1 THR 141 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 2jfpA1 SER 142 H 0.00 0.25 0.15 -0.55 8.46 8.32 2jfpA1 SER 142 HA -0.01 0.24 1.09 -0.75 4.49 5.06 2jfpA1 SER 142 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 2jfpA1 SER 142 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.79 2jfpA1 LEU 143 H -0.01 0.65 0.37 -0.55 8.37 8.83 2jfpA1 LEU 143 HA -0.02 0.15 0.87 -0.75 4.35 4.59 2jfpA1 LEU 143 HB2 -0.02 0.11 -0.22 -0.04 1.64 1.47 2jfpA1 LEU 143 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.50 2jfpA1 LEU 143 HG -0.09 -0.06 -0.42 -0.04 1.64 1.03 2jfpA1 LEU 143 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 2jfpA1 LEU 143 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.69 2jfpA1 ALA 144 H -0.03 0.22 0.15 -0.55 8.40 8.19 2jfpA1 ALA 144 HA -0.02 0.27 0.69 -0.75 4.34 4.52 2jfpA1 ALA 144 HB3 -0.02 -0.03 -0.01 -0.04 1.41 1.31 2jfpA1 CYS 145 H -0.07 0.42 0.16 -0.55 8.50 8.46 2jfpA1 CYS 145 HA -0.33 0.31 0.87 -0.75 4.58 4.67 2jfpA1 CYS 145 HB2 -0.88 -0.14 0.14 -0.04 2.97 2.05 2jfpA1 CYS 145 HB3 -1.86 0.01 0.06 -0.04 2.97 1.14 2jfpA1 PRO 146 HA -0.01 -0.09 0.43 -0.51 4.44 4.26 2jfpA1 PRO 146 HB2 -0.01 0.12 0.02 -0.04 2.28 2.36 2jfpA1 PRO 146 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 2jfpA1 PRO 146 HG2 -0.05 0.07 0.03 -0.04 2.03 2.04 2jfpA1 PRO 146 HG3 -0.03 0.13 0.03 -0.04 2.03 2.12 2jfpA1 PRO 146 HD2 -0.12 0.34 0.03 -0.04 3.68 3.89 2jfpA1 PRO 146 HD3 -0.06 0.05 -0.18 -0.04 3.65 3.42 2jfpA1 LYS 147 H -0.08 0.15 -0.40 -0.55 8.42 7.54 2jfpA1 LYS 147 HA 0.05 0.19 0.62 -0.75 4.32 4.42 2jfpA1 LYS 147 HB2 0.10 0.03 -0.03 -0.04 1.87 1.94 2jfpA1 LYS 147 HB3 0.09 0.02 0.06 -0.04 1.79 1.93 2jfpA1 LYS 147 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2jfpA1 LYS 147 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2jfpA1 LYS 147 HD2 0.02 0.05 -0.02 -0.04 1.69 1.69 2jfpA1 LYS 147 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2jfpA1 LYS 147 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 2jfpA1 LYS 147 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2jfpA1 PHE 148 H 0.08 0.41 -0.21 -0.55 8.34 8.06 2jfpA1 PHE 148 HA -0.08 0.16 0.42 -0.75 4.62 4.37 2jfpA1 PHE 148 HB2 -0.15 0.01 0.08 -0.04 3.15 3.05 2jfpA1 PHE 148 HB3 -0.30 -0.04 -0.11 -0.04 3.06 2.57 2jfpA1 PHE 148 HD2 -0.95 -0.11 -0.23 -0.04 7.28 5.96 2jfpA1 PHE 148 HE2 -0.23 0.08 -0.17 -0.04 7.38 7.02 2jfpA1 PHE 148 HZ -0.14 0.12 -0.03 -0.04 7.32 7.23 2jfpA1 VAL 149 H 0.16 0.16 -0.07 -0.55 8.24 7.94 2jfpA1 VAL 149 HA -0.02 -0.00 0.40 -0.75 4.13 3.74 2jfpA1 VAL 149 HB -0.05 0.17 0.12 -0.04 2.12 2.32 2jfpA1 VAL 149 HG13 -0.36 -0.01 -0.11 -0.04 0.97 0.44 2jfpA1 VAL 149 HG23 -0.19 -0.05 0.05 -0.04 0.95 0.72 2jfpA1 PRO 150 HA 0.02 0.07 0.40 -0.51 4.44 4.41 2jfpA1 PRO 150 HB2 0.04 0.11 -0.00 -0.04 2.28 2.38 2jfpA1 PRO 150 HB3 0.03 0.09 0.03 -0.04 2.02 2.12 2jfpA1 PRO 150 HG2 0.03 0.13 0.07 -0.04 2.03 2.22 2jfpA1 PRO 150 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2jfpA1 PRO 150 HD2 0.06 0.11 -0.41 -0.04 3.68 3.40 2jfpA1 PRO 150 HD3 0.02 -0.03 0.08 -0.04 3.65 3.68 2jfpA1 ILE 151 H 0.05 0.36 -0.33 -0.55 8.25 7.78 2jfpA1 ILE 151 HA 0.02 0.10 0.37 -0.75 4.18 3.92 2jfpA1 ILE 151 HB 0.01 0.08 0.00 -0.04 1.89 1.94 2jfpA1 ILE 151 HG12 -0.01 0.00 -0.35 -0.04 1.49 1.09 2jfpA1 ILE 151 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.07 2jfpA1 ILE 151 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.82 2jfpA1 ILE 151 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 2jfpA1 VAL 152 H 0.06 0.33 -0.36 -0.55 8.24 7.72 2jfpA1 VAL 152 HA 0.17 0.05 0.61 -0.75 4.13 4.20 2jfpA1 VAL 152 HB 0.15 -0.00 0.18 -0.04 2.12 2.40 2jfpA1 VAL 152 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.74 2jfpA1 VAL 152 HG23 0.02 0.09 -0.07 -0.04 0.95 0.95 2jfpA1 GLU 153 H 0.07 0.64 0.07 -0.55 8.60 8.84 2jfpA1 GLU 153 HA 0.08 -0.03 0.38 -0.75 4.29 3.97 2jfpA1 GLU 153 HB2 0.05 0.13 0.12 -0.04 2.09 2.34 2jfpA1 GLU 153 HB3 0.07 0.04 0.02 -0.04 1.99 2.07 2jfpA1 GLU 153 HG2 0.08 -0.01 0.06 -0.04 2.34 2.42 2jfpA1 GLU 153 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 2jfpA1 SER 154 H 0.05 0.32 -0.41 -0.55 8.46 7.87 2jfpA1 SER 154 HA 0.03 0.11 0.57 -0.75 4.49 4.44 2jfpA1 SER 154 HB2 0.01 -0.01 0.09 -0.04 3.95 4.01 2jfpA1 SER 154 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 2jfpA1 ASN 155 H 0.07 0.36 -0.70 -0.55 8.53 7.71 2jfpA1 ASN 155 HA 0.08 0.03 0.34 -0.75 4.76 4.46 2jfpA1 ASN 155 HB2 0.01 -0.00 -0.18 -0.04 2.88 2.67 2jfpA1 ASN 155 HB3 -0.03 0.17 0.09 -0.04 2.79 2.98 2jfpA1 ASN 155 HD21 -0.03 0.05 -0.07 -0.04 7.03 6.94 2jfpA1 ASN 155 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 2jfpA1 GLN 156 H 0.00 0.52 0.01 -0.55 8.47 8.46 2jfpA1 GLN 156 HA -0.16 0.22 0.92 -0.75 4.36 4.59 2jfpA1 GLN 156 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 2jfpA1 GLN 156 HB3 -0.06 -0.16 0.19 -0.04 2.02 1.95 2jfpA1 GLN 156 HG2 -0.05 0.07 -0.12 -0.04 2.40 2.26 2jfpA1 GLN 156 HG3 -0.03 0.18 -0.58 -0.04 2.39 1.91 2jfpA1 GLN 156 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2jfpA1 GLN 156 HE22 -0.01 0.16 -0.02 -0.04 7.69 7.78 2jfpA1 TYR 157 H -0.21 0.17 0.00 -0.55 8.29 7.71 2jfpA1 TYR 157 HA -0.09 0.02 0.29 -0.75 4.56 4.02 2jfpA1 TYR 157 HB2 -0.13 0.11 -0.02 -0.04 3.06 2.98 2jfpA1 TYR 157 HB3 -0.11 -0.10 0.02 -0.04 2.98 2.74 2jfpA1 TYR 157 HD2 -0.07 0.06 0.01 -0.04 7.15 7.11 2jfpA1 TYR 157 HE2 0.04 0.03 0.01 -0.04 6.85 6.89 2jfpA1 ARG 158 H -0.27 -0.02 -0.68 -0.55 8.46 6.94 2jfpA1 ARG 158 HA -0.01 0.23 0.90 -0.75 4.34 4.71 2jfpA1 ARG 158 HB2 -0.20 -0.02 -0.04 -0.04 1.90 1.60 2jfpA1 ARG 158 HB3 -0.06 0.02 0.07 -0.04 1.80 1.78 2jfpA1 ARG 158 HG2 0.07 0.03 -0.00 -0.04 1.67 1.74 2jfpA1 ARG 158 HG3 0.07 -0.03 -0.27 -0.04 1.67 1.40 2jfpA1 ARG 158 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2jfpA1 ARG 158 HD3 0.15 0.05 -0.04 -0.04 3.22 3.34 2jfpA1 SER 159 H -0.10 0.36 -0.02 -0.55 8.46 8.15 2jfpA1 SER 159 HA -0.05 0.18 0.47 -0.75 4.49 4.33 2jfpA1 SER 159 HB2 -0.05 -0.08 0.23 -0.04 3.95 4.01 2jfpA1 SER 159 HB3 -0.07 0.08 0.20 -0.04 3.93 4.10 2jfpA1 SER 160 H -0.03 0.20 0.20 -0.55 8.46 8.28 2jfpA1 SER 160 HA -0.03 0.16 0.49 -0.75 4.49 4.36 2jfpA1 SER 160 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2jfpA1 SER 160 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 2jfpA1 VAL 161 H -0.03 0.08 -0.07 -0.55 8.24 7.67 2jfpA1 VAL 161 HA -0.02 0.11 0.36 -0.75 4.13 3.83 2jfpA1 VAL 161 HB -0.03 -0.00 0.05 -0.04 2.12 2.10 2jfpA1 VAL 161 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2jfpA1 VAL 161 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2jfpA1 ALA 162 H -0.04 0.17 -0.46 -0.55 8.40 7.52 2jfpA1 ALA 162 HA -0.07 0.01 0.40 -0.75 4.34 3.93 2jfpA1 ALA 162 HB3 -0.07 0.09 -0.06 -0.04 1.41 1.33 2jfpA1 LYS 163 H -0.05 0.37 -0.20 -0.55 8.42 7.99 2jfpA1 LYS 163 HA -0.07 0.02 0.35 -0.75 4.32 3.87 2jfpA1 LYS 163 HB2 -0.03 0.07 0.13 -0.04 1.87 2.00 2jfpA1 LYS 163 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2jfpA1 LYS 163 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.34 2jfpA1 LYS 163 HG3 -0.04 0.22 -0.00 -0.04 1.46 1.60 2jfpA1 LYS 163 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2jfpA1 LYS 163 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 2jfpA1 LYS 163 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2jfpA1 LYS 163 HE3 -0.02 0.15 -0.09 -0.04 2.99 2.98 2jfpA1 LYS 164 H -0.03 0.44 -0.30 -0.55 8.42 7.98 2jfpA1 LYS 164 HA -0.01 0.08 0.46 -0.75 4.32 4.10 2jfpA1 LYS 164 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 2jfpA1 LYS 164 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.72 2jfpA1 LYS 164 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2jfpA1 LYS 164 HG3 -0.02 0.23 0.04 -0.04 1.46 1.68 2jfpA1 LYS 164 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2jfpA1 LYS 164 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2jfpA1 LYS 164 HE2 -0.01 -0.05 -0.08 -0.04 2.99 2.81 2jfpA1 LYS 164 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jfpA1 ILE 165 H -0.02 0.45 -0.13 -0.55 8.25 8.00 2jfpA1 ILE 165 HA 0.04 0.03 0.40 -0.75 4.18 3.89 2jfpA1 ILE 165 HB -0.03 0.07 0.15 -0.04 1.89 2.04 2jfpA1 ILE 165 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 2jfpA1 ILE 165 HG13 0.00 0.31 0.13 -0.04 1.21 1.61 2jfpA1 ILE 165 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 2jfpA1 ILE 165 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2jfpA1 VAL 166 H -0.10 0.71 -0.12 -0.55 8.24 8.18 2jfpA1 VAL 166 HA 0.05 -0.08 0.32 -0.75 4.13 3.67 2jfpA1 VAL 166 HB -0.13 0.13 0.01 -0.04 2.12 2.09 2jfpA1 VAL 166 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.56 2jfpA1 VAL 166 HG23 -0.63 0.02 -0.03 -0.04 0.95 0.27 2jfpA1 ALA 167 H -0.02 0.48 -0.26 -0.55 8.40 8.05 2jfpA1 ALA 167 HA 0.01 0.04 0.33 -0.75 4.34 3.97 2jfpA1 ALA 167 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2jfpA1 GLU 168 H 0.03 0.56 -0.16 -0.55 8.60 8.48 2jfpA1 GLU 168 HA 0.02 0.05 0.41 -0.75 4.29 4.01 2jfpA1 GLU 168 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 2jfpA1 GLU 168 HB3 0.02 -0.06 0.02 -0.04 1.99 1.92 2jfpA1 GLU 168 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2jfpA1 GLU 168 HG3 0.01 0.43 0.12 -0.04 2.34 2.86 2jfpA1 THR 169 H 0.09 0.60 -0.08 -0.55 8.28 8.34 2jfpA1 THR 169 HA 0.00 0.03 0.43 -0.75 4.39 4.10 2jfpA1 THR 169 HB 0.25 0.06 0.12 -0.04 4.32 4.71 2jfpA1 THR 169 HG23 -0.29 -0.04 -0.11 -0.04 1.22 0.74 2jfpA1 LEU 170 H 0.09 0.71 -0.08 -0.55 8.37 8.55 2jfpA1 LEU 170 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2jfpA1 LEU 170 HB2 0.04 0.18 -0.02 -0.04 1.64 1.80 2jfpA1 LEU 170 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 2jfpA1 LEU 170 HG 0.23 0.10 0.05 -0.04 1.64 1.98 2jfpA1 LEU 170 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2jfpA1 LEU 170 HD23 0.09 -0.04 -0.13 -0.04 0.89 0.76 2jfpA1 GLN 171 H 0.02 0.36 -0.71 -0.55 8.47 7.59 2jfpA1 GLN 171 HA 0.01 0.05 0.41 -0.75 4.36 4.08 2jfpA1 GLN 171 HB2 0.01 0.18 0.18 -0.04 2.15 2.48 2jfpA1 GLN 171 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2jfpA1 GLN 171 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 2jfpA1 GLN 171 HG3 0.01 -0.05 -0.05 -0.04 2.39 2.26 2jfpA1 GLN 171 HE21 0.01 0.03 0.04 -0.04 6.97 7.00 2jfpA1 GLN 171 HE22 0.01 -0.05 0.06 -0.04 7.69 7.66 2jfpA1 ALA 172 H 0.00 0.33 -0.28 -0.55 8.40 7.90 2jfpA1 ALA 172 HA 0.00 0.06 0.35 -0.75 4.34 3.99 2jfpA1 ALA 172 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2jfpA1 LEU 173 H 0.01 0.54 -0.59 -0.55 8.37 7.79 2jfpA1 LEU 173 HA 0.01 0.17 0.89 -0.75 4.35 4.66 2jfpA1 LEU 173 HB2 0.01 0.19 0.02 -0.04 1.64 1.82 2jfpA1 LEU 173 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2jfpA1 LEU 173 HG 0.00 -0.04 -0.20 -0.04 1.64 1.36 2jfpA1 LEU 173 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2jfpA1 LEU 173 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2jfpA1 GLN 174 H 0.01 0.39 -0.02 -0.55 8.47 8.30 2jfpA1 GLN 174 HA 0.03 0.08 0.38 -0.75 4.36 4.10 2jfpA1 GLN 174 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 2jfpA1 GLN 174 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2jfpA1 GLN 174 HG2 0.01 0.06 0.16 -0.04 2.40 2.59 2jfpA1 GLN 174 HG3 0.01 -0.04 0.09 -0.04 2.39 2.41 2jfpA1 GLN 174 HE21 0.00 0.46 0.05 -0.04 6.97 7.44 2jfpA1 GLN 174 HE22 0.01 -0.09 -0.04 -0.04 7.69 7.53 2jfpA1 LEU 175 H 0.01 0.15 -0.33 -0.55 8.37 7.66 2jfpA1 LEU 175 HA 0.02 0.22 0.81 -0.75 4.35 4.64 2jfpA1 LEU 175 HB2 0.01 0.02 0.00 -0.04 1.64 1.63 2jfpA1 LEU 175 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 2jfpA1 LEU 175 HG 0.01 -0.03 -0.09 -0.04 1.64 1.49 2jfpA1 LEU 175 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2jfpA1 LEU 175 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 2jfpA1 LYS 176 H 0.02 0.40 -0.27 -0.55 8.42 8.02 2jfpA1 LYS 176 HA 0.01 0.15 0.61 -0.75 4.32 4.34 2jfpA1 LYS 176 HB2 0.02 -0.04 0.02 -0.04 1.87 1.83 2jfpA1 LYS 176 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2jfpA1 LYS 176 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2jfpA1 LYS 176 HG3 0.01 -0.06 0.05 -0.04 1.46 1.41 2jfpA1 LYS 176 HD2 0.01 0.03 -0.23 -0.04 1.69 1.46 2jfpA1 LYS 176 HD3 0.01 0.08 -0.04 -0.04 1.68 1.69 2jfpA1 LYS 176 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 2jfpA1 LYS 176 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2jfpA1 GLY 177 H 0.04 0.16 -0.10 -0.55 8.43 7.99 2jfpA1 GLY 177 HA2 0.05 0.06 0.26 -0.51 4.01 3.87 2jfpA1 GLY 177 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 2jfpA1 LEU 178 H 0.05 0.01 -0.11 -0.55 8.37 7.77 2jfpA1 LEU 178 HA 0.04 0.10 0.40 -0.75 4.35 4.14 2jfpA1 LEU 178 HB2 0.03 -0.01 -0.07 -0.04 1.64 1.55 2jfpA1 LEU 178 HB3 0.03 0.07 0.02 -0.04 1.64 1.72 2jfpA1 LEU 178 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 2jfpA1 LEU 178 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2jfpA1 LEU 178 HD23 0.02 0.01 -0.30 -0.04 0.89 0.58 2jfpA1 ASP 179 H 0.04 0.32 0.35 -0.55 8.40 8.56 2jfpA1 ASP 179 HA 0.15 0.27 0.85 -0.75 4.63 5.14 2jfpA1 ASP 179 HB2 0.07 0.11 0.23 -0.04 2.71 3.09 2jfpA1 ASP 179 HB3 0.06 0.07 0.09 -0.04 2.70 2.87 2jfpA1 THR 180 H 0.03 0.23 0.19 -0.55 8.28 8.18 2jfpA1 THR 180 HA 0.02 0.30 0.88 -0.75 4.39 4.83 2jfpA1 THR 180 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2jfpA1 THR 180 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2jfpA1 LEU 181 H 0.00 0.74 0.17 -0.55 8.37 8.74 2jfpA1 LEU 181 HA -0.01 0.12 0.94 -0.75 4.35 4.64 2jfpA1 LEU 181 HB2 0.00 0.08 -0.21 -0.04 1.64 1.46 2jfpA1 LEU 181 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 2jfpA1 LEU 181 HG 0.02 -0.07 -0.50 -0.04 1.64 1.05 2jfpA1 LEU 181 HD13 0.00 -0.00 -0.21 -0.04 0.93 0.68 2jfpA1 LEU 181 HD23 0.03 0.01 -0.17 -0.04 0.89 0.72 2jfpA1 ILE 182 H -0.06 0.71 0.20 -0.55 8.25 8.55 2jfpA1 ILE 182 HA -0.04 0.09 0.79 -0.75 4.18 4.27 2jfpA1 ILE 182 HB -0.31 -0.06 0.22 -0.04 1.89 1.69 2jfpA1 ILE 182 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 2jfpA1 ILE 182 HG13 -0.06 0.15 0.01 -0.04 1.21 1.27 2jfpA1 ILE 182 HG23 -0.27 -0.04 -0.23 -0.04 0.93 0.35 2jfpA1 ILE 182 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 2jfpA1 LEU 183 H -0.00 0.81 0.33 -0.55 8.37 8.96 2jfpA1 LEU 183 HA 0.14 0.10 0.67 -0.75 4.35 4.51 2jfpA1 LEU 183 HB2 0.05 -0.09 0.33 -0.04 1.64 1.89 2jfpA1 LEU 183 HB3 0.15 -0.10 0.08 -0.04 1.64 1.73 2jfpA1 LEU 183 HG 0.05 0.12 -0.07 -0.04 1.64 1.70 2jfpA1 LEU 183 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 2jfpA1 LEU 183 HD23 0.10 0.02 -0.20 -0.04 0.89 0.77 2jfpA1 GLY 184 H -0.09 0.59 0.11 -0.55 8.43 8.49 2jfpA1 GLY 184 HA2 -0.07 0.03 0.35 -0.51 4.01 3.80 2jfpA1 GLY 184 HA3 -0.24 0.07 0.32 -0.51 4.01 3.64 2jfpA1 CYS 185 H -0.26 0.38 -0.64 -0.55 8.50 7.43 2jfpA1 CYS 185 HA -0.20 -0.04 0.83 -0.75 4.58 4.42 2jfpA1 CYS 185 HB2 -0.74 -0.02 0.01 -0.04 2.97 2.18 2jfpA1 CYS 185 HB3 -2.41 0.11 0.07 -0.04 2.97 0.70 2jfpA1 THR 186 H -0.05 0.00 0.14 -0.55 8.28 7.82 2jfpA1 THR 186 HA -0.03 0.16 0.36 -0.75 4.39 4.12 2jfpA1 THR 186 HB -0.04 0.29 -0.07 -0.04 4.32 4.46 2jfpA1 THR 186 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2jfpA1 HIS 187 H 0.05 -0.10 -0.47 -0.55 8.41 7.34 2jfpA1 HIS 187 HA -0.12 0.16 0.58 -0.75 4.63 4.49 2jfpA1 HIS 187 HB2 0.07 -0.08 0.01 -0.04 3.26 3.22 2jfpA1 HIS 187 HB3 0.07 0.13 -0.07 -0.04 3.20 3.29 2jfpA1 HIS 187 HD2 -0.04 0.16 -0.01 -0.04 6.97 7.03 2jfpA1 HIS 187 HE1 -0.05 -0.09 0.00 -0.04 7.75 7.57 2jfpA1 TYR 188 H 0.08 0.34 -0.10 -0.55 8.29 8.05 2jfpA1 TYR 188 HA -0.02 0.06 0.31 -0.75 4.56 4.15 2jfpA1 TYR 188 HB2 0.04 0.10 0.09 -0.04 3.06 3.26 2jfpA1 TYR 188 HB3 0.06 0.06 -0.01 -0.04 2.98 3.05 2jfpA1 TYR 188 HD2 0.12 -0.01 -0.17 -0.04 7.15 7.04 2jfpA1 TYR 188 HE2 0.05 -0.04 -0.26 -0.04 6.85 6.56 2jfpA1 PRO 189 HA 0.05 0.09 0.49 -0.51 4.44 4.56 2jfpA1 PRO 189 HB2 0.04 0.10 0.01 -0.04 2.28 2.39 2jfpA1 PRO 189 HB3 0.13 0.09 0.10 -0.04 2.02 2.31 2jfpA1 PRO 189 HG2 0.04 -0.03 0.06 -0.04 2.03 2.06 2jfpA1 PRO 189 HG3 0.06 0.01 0.06 -0.04 2.03 2.12 2jfpA1 PRO 189 HD2 -0.04 0.40 -0.28 -0.04 3.68 3.72 2jfpA1 PRO 189 HD3 0.05 0.12 0.05 -0.04 3.65 3.83 2jfpA1 LEU 190 H -0.36 0.34 -0.41 -0.55 8.37 7.39 2jfpA1 LEU 190 HA -1.36 0.15 0.46 -0.75 4.35 2.84 2jfpA1 LEU 190 HB2 -0.64 0.13 0.12 -0.04 1.64 1.21 2jfpA1 LEU 190 HB3 -1.45 -0.02 0.07 -0.04 1.64 0.19 2jfpA1 LEU 190 HG -2.75 0.07 -0.01 -0.04 1.64 -1.09 2jfpA1 LEU 190 HD13 -0.70 -0.04 0.03 -0.04 0.93 0.18 2jfpA1 LEU 190 HD23 -1.22 -0.01 -0.01 -0.04 0.89 -0.39 2jfpA1 LEU 191 H -0.15 0.43 -0.38 -0.55 8.37 7.72 2jfpA1 LEU 191 HA -0.06 0.28 0.80 -0.75 4.35 4.62 2jfpA1 LEU 191 HB2 -0.22 0.08 0.06 -0.04 1.64 1.52 2jfpA1 LEU 191 HB3 -0.27 -0.07 0.13 -0.04 1.64 1.40 2jfpA1 LEU 191 HG -0.16 -0.05 -0.13 -0.04 1.64 1.27 2jfpA1 LEU 191 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.25 2jfpA1 LEU 191 HD23 -0.10 0.05 -0.03 -0.04 0.89 0.76 2jfpA1 ARG 192 H -0.00 0.39 -0.34 -0.55 8.46 7.95 2jfpA1 ARG 192 HA 0.01 -0.06 0.28 -0.75 4.34 3.81 2jfpA1 ARG 192 HB2 0.08 -0.07 0.20 -0.04 1.90 2.07 2jfpA1 ARG 192 HB3 0.11 0.14 0.10 -0.04 1.80 2.11 2jfpA1 ARG 192 HG2 0.05 0.05 -0.20 -0.04 1.67 1.52 2jfpA1 ARG 192 HG3 0.04 -0.08 0.00 -0.04 1.67 1.59 2jfpA1 ARG 192 HD2 0.07 -0.12 -0.02 -0.04 3.22 3.12 2jfpA1 ARG 192 HD3 0.08 0.07 -0.01 -0.04 3.22 3.32 2jfpA1 PRO 193 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2jfpA1 PRO 193 HB2 0.04 0.03 0.00 -0.04 2.28 2.32 2jfpA1 PRO 193 HB3 0.03 0.05 0.05 -0.04 2.02 2.12 2jfpA1 PRO 193 HG2 0.12 0.09 0.01 -0.04 2.03 2.21 2jfpA1 PRO 193 HG3 0.08 0.05 0.01 -0.04 2.03 2.12 2jfpA1 PRO 193 HD2 0.09 0.15 -0.19 -0.04 3.68 3.69 2jfpA1 PRO 193 HD3 0.13 0.14 0.01 -0.04 3.65 3.89 2jfpA1 VAL 194 H -0.01 0.27 -0.22 -0.55 8.24 7.73 2jfpA1 VAL 194 HA -0.03 0.07 0.45 -0.75 4.13 3.86 2jfpA1 VAL 194 HB -0.11 0.10 0.14 -0.04 2.12 2.21 2jfpA1 VAL 194 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 2jfpA1 VAL 194 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 2jfpA1 ILE 195 H -0.08 0.62 -0.02 -0.55 8.25 8.22 2jfpA1 ILE 195 HA -0.06 0.00 0.29 -0.75 4.18 3.66 2jfpA1 ILE 195 HB -0.03 0.06 -0.02 -0.04 1.89 1.87 2jfpA1 ILE 195 HG12 -0.15 -0.03 -0.05 -0.04 1.49 1.21 2jfpA1 ILE 195 HG13 -0.19 0.12 -0.05 -0.04 1.21 1.05 2jfpA1 ILE 195 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 2jfpA1 ILE 195 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.60 2jfpA1 GLN 196 H -0.02 0.68 -0.23 -0.55 8.47 8.36 2jfpA1 GLN 196 HA -0.03 0.06 0.35 -0.75 4.36 3.98 2jfpA1 GLN 196 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 2jfpA1 GLN 196 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2jfpA1 GLN 196 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.26 2jfpA1 GLN 196 HG3 -0.02 -0.03 -0.28 -0.04 2.39 2.01 2jfpA1 GLN 196 HE21 -0.05 0.47 0.08 -0.04 6.97 7.44 2jfpA1 GLN 196 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 2jfpA1 ASN 197 H -0.02 0.47 -0.19 -0.55 8.53 8.25 2jfpA1 ASN 197 HA -0.02 -0.01 0.36 -0.75 4.76 4.33 2jfpA1 ASN 197 HB2 -0.01 0.02 0.14 -0.04 2.88 2.98 2jfpA1 ASN 197 HB3 -0.02 0.08 0.17 -0.04 2.79 2.98 2jfpA1 ASN 197 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.85 2jfpA1 ASN 197 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 2jfpA1 VAL 198 H -0.03 0.50 -0.21 -0.55 8.24 7.95 2jfpA1 VAL 198 HA -0.02 0.02 0.36 -0.75 4.13 3.75 2jfpA1 VAL 198 HB -0.02 0.03 0.03 -0.04 2.12 2.11 2jfpA1 VAL 198 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.70 2jfpA1 VAL 198 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 2jfpA1 MET 199 H -0.04 0.49 -0.19 -0.55 8.47 8.18 2jfpA1 MET 199 HA -0.04 0.03 0.51 -0.75 4.52 4.27 2jfpA1 MET 199 HB2 -0.06 0.11 0.05 -0.04 2.15 2.21 2jfpA1 MET 199 HB3 -0.08 -0.06 -0.05 -0.04 2.03 1.80 2jfpA1 MET 199 HG2 -0.01 0.15 -0.00 -0.04 2.63 2.72 2jfpA1 MET 199 HG3 -0.01 -0.13 -0.12 -0.04 2.56 2.25 2jfpA1 MET 199 HE3 -0.00 -0.01 -0.12 -0.04 2.10 1.93 2jfpA1 GLY 200 H -0.07 0.49 -0.21 -0.55 8.43 8.10 2jfpA1 GLY 200 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 2jfpA1 GLY 200 HA3 -0.20 0.15 0.84 -0.51 4.01 4.28 2jfpA1 SER 201 H -0.03 0.13 0.14 -0.55 8.46 8.15 2jfpA1 SER 201 HA -0.04 0.12 0.38 -0.75 4.49 4.19 2jfpA1 SER 201 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2jfpA1 SER 201 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2jfpA1 HIS 202 H -0.17 0.04 -0.38 -0.55 8.41 7.36 2jfpA1 HIS 202 HA 0.01 0.13 0.57 -0.75 4.63 4.58 2jfpA1 HIS 202 HB2 0.01 0.01 0.10 -0.04 3.26 3.34 2jfpA1 HIS 202 HB3 0.00 -0.06 0.03 -0.04 3.20 3.13 2jfpA1 HIS 202 HD2 0.00 -0.09 0.02 -0.04 6.97 6.85 2jfpA1 HIS 202 HE1 0.01 0.07 -0.06 -0.04 7.75 7.72 2jfpA1 VAL 203 H -0.30 0.36 -0.43 -0.55 8.24 7.33 2jfpA1 VAL 203 HA 0.00 0.17 0.56 -0.75 4.13 4.10 2jfpA1 VAL 203 HB -0.14 0.08 -0.11 -0.04 2.12 1.91 2jfpA1 VAL 203 HG13 -0.02 -0.07 -0.54 -0.04 0.97 0.30 2jfpA1 VAL 203 HG23 -0.30 0.04 -0.18 -0.04 0.95 0.48 2jfpA1 THR 204 H 0.02 0.67 0.21 -0.55 8.28 8.63 2jfpA1 THR 204 HA 0.00 0.10 0.63 -0.75 4.39 4.38 2jfpA1 THR 204 HB 0.02 -0.03 0.20 -0.04 4.32 4.47 2jfpA1 THR 204 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 2jfpA1 LEU 205 H 0.01 0.20 0.15 -0.55 8.37 8.18 2jfpA1 LEU 205 HA 0.01 0.22 0.77 -0.75 4.35 4.60 2jfpA1 LEU 205 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 2jfpA1 LEU 205 HB3 0.03 -0.11 -0.09 -0.04 1.64 1.43 2jfpA1 LEU 205 HG 0.01 -0.06 -0.13 -0.04 1.64 1.42 2jfpA1 LEU 205 HD13 -0.02 0.05 -0.34 -0.04 0.93 0.58 2jfpA1 LEU 205 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2jfpA1 ILE 206 H 0.01 0.59 0.32 -0.55 8.25 8.62 2jfpA1 ILE 206 HA 0.03 0.24 0.86 -0.75 4.18 4.55 2jfpA1 ILE 206 HB 0.00 -0.14 0.11 -0.04 1.89 1.82 2jfpA1 ILE 206 HG12 0.01 0.08 -0.33 -0.04 1.49 1.21 2jfpA1 ILE 206 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.02 2jfpA1 ILE 206 HG23 0.04 0.02 -0.19 -0.04 0.93 0.75 2jfpA1 ILE 206 HD13 0.02 0.05 -0.25 -0.04 0.88 0.66 2jfpA1 ASP 207 H 0.04 0.34 0.06 -0.55 8.40 8.29 2jfpA1 ASP 207 HA 0.05 0.08 0.75 -0.75 4.63 4.76 2jfpA1 ASP 207 HB2 0.06 0.14 0.07 -0.04 2.71 2.93 2jfpA1 ASP 207 HB3 0.05 0.07 0.22 -0.04 2.70 2.99 2jfpA1 SER 208 H 0.05 0.34 0.09 -0.55 8.46 8.39 2jfpA1 SER 208 HA 0.07 0.10 0.28 -0.75 4.49 4.19 2jfpA1 SER 208 HB2 0.10 -0.07 0.05 -0.04 3.95 3.99 2jfpA1 SER 208 HB3 0.13 0.30 0.01 -0.04 3.93 4.33 2jfpA1 GLY 209 H 0.05 0.07 -0.19 -0.55 8.43 7.82 2jfpA1 GLY 209 HA2 0.04 0.05 0.37 -0.51 4.01 3.96 2jfpA1 GLY 209 HA3 0.04 0.01 0.16 -0.51 4.01 3.71 2jfpA1 ALA 210 H 0.05 0.05 -0.27 -0.55 8.40 7.68 2jfpA1 ALA 210 HA 0.04 0.12 0.46 -0.75 4.34 4.21 2jfpA1 ALA 210 HB3 0.05 0.05 0.10 -0.04 1.41 1.56 2jfpA1 GLU 211 H 0.04 0.42 -0.20 -0.55 8.60 8.31 2jfpA1 GLU 211 HA 0.03 0.09 0.33 -0.75 4.29 3.98 2jfpA1 GLU 211 HB2 0.04 0.02 -0.14 -0.04 2.09 1.98 2jfpA1 GLU 211 HB3 0.03 0.07 -0.13 -0.04 1.99 1.92 2jfpA1 GLU 211 HG2 0.04 0.15 -0.08 -0.04 2.34 2.42 2jfpA1 GLU 211 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.15 2jfpA1 THR 212 H 0.03 0.30 -0.52 -0.55 8.28 7.55 2jfpA1 THR 212 HA 0.02 0.01 0.39 -0.75 4.39 4.05 2jfpA1 THR 212 HB 0.03 0.18 0.07 -0.04 4.32 4.56 2jfpA1 THR 212 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2jfpA1 VAL 213 H 0.03 0.40 -0.24 -0.55 8.24 7.88 2jfpA1 VAL 213 HA 0.03 0.00 0.30 -0.75 4.13 3.70 2jfpA1 VAL 213 HB 0.02 0.14 0.03 -0.04 2.12 2.27 2jfpA1 VAL 213 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 2jfpA1 VAL 213 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.88 2jfpA1 GLY 214 H 0.02 0.29 -0.38 -0.55 8.43 7.81 2jfpA1 GLY 214 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 2jfpA1 GLY 214 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 2jfpA1 GLU 215 H 0.02 0.26 -0.24 -0.55 8.60 8.09 2jfpA1 GLU 215 HA 0.02 0.05 0.44 -0.75 4.29 4.05 2jfpA1 GLU 215 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 2jfpA1 GLU 215 HB3 0.02 0.14 0.17 -0.04 1.99 2.28 2jfpA1 GLU 215 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 2jfpA1 GLU 215 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 2jfpA1 VAL 216 H 0.03 0.55 -0.04 -0.55 8.24 8.23 2jfpA1 VAL 216 HA 0.05 -0.02 0.27 -0.75 4.13 3.67 2jfpA1 VAL 216 HB 0.03 0.14 0.11 -0.04 2.12 2.36 2jfpA1 VAL 216 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 2jfpA1 VAL 216 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2jfpA1 SER 217 H 0.04 0.63 -0.26 -0.55 8.46 8.32 2jfpA1 SER 217 HA 0.05 0.02 0.34 -0.75 4.49 4.15 2jfpA1 SER 217 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 2jfpA1 SER 217 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 2jfpA1 MET 218 H 0.04 0.42 -0.15 -0.55 8.47 8.24 2jfpA1 MET 218 HA 0.05 0.04 0.49 -0.75 4.52 4.34 2jfpA1 MET 218 HB2 0.04 -0.05 0.10 -0.04 2.15 2.20 2jfpA1 MET 218 HB3 0.03 0.09 0.16 -0.04 2.03 2.27 2jfpA1 MET 218 HG2 0.01 -0.08 0.03 -0.04 2.63 2.54 2jfpA1 MET 218 HG3 0.04 0.29 0.13 -0.04 2.56 2.97 2jfpA1 MET 218 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.94 2jfpA1 LEU 219 H 0.08 0.63 -0.12 -0.55 8.37 8.41 2jfpA1 LEU 219 HA 0.19 -0.01 0.46 -0.75 4.35 4.24 2jfpA1 LEU 219 HB2 0.12 0.12 0.08 -0.04 1.64 1.92 2jfpA1 LEU 219 HB3 0.30 -0.02 -0.03 -0.04 1.64 1.85 2jfpA1 LEU 219 HG 0.07 0.12 -0.05 -0.04 1.64 1.74 2jfpA1 LEU 219 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 2jfpA1 LEU 219 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2jfpA1 LEU 220 H 0.11 0.53 -0.24 -0.55 8.37 8.22 2jfpA1 LEU 220 HA 0.14 0.06 0.29 -0.75 4.35 4.09 2jfpA1 LEU 220 HB2 0.08 0.18 0.09 -0.04 1.64 1.95 2jfpA1 LEU 220 HB3 0.08 -0.08 -0.07 -0.04 1.64 1.53 2jfpA1 LEU 220 HG 0.07 0.22 -0.03 -0.04 1.64 1.87 2jfpA1 LEU 220 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 2jfpA1 LEU 220 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2jfpA1 ASP 221 H 0.09 0.31 -0.32 -0.55 8.40 7.94 2jfpA1 ASP 221 HA 0.04 0.05 0.56 -0.75 4.63 4.53 2jfpA1 ASP 221 HB2 0.06 0.13 0.20 -0.04 2.71 3.05 2jfpA1 ASP 221 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.66 2jfpA1 TYR 222 H 0.15 0.58 0.06 -0.55 8.29 8.53 2jfpA1 TYR 222 HA -0.11 0.01 0.42 -0.75 4.56 4.13 2jfpA1 TYR 222 HB2 -0.11 0.00 0.11 -0.04 3.06 3.03 2jfpA1 TYR 222 HB3 -0.20 0.01 0.15 -0.04 2.98 2.90 2jfpA1 TYR 222 HD2 -0.90 0.02 -0.12 -0.04 7.15 6.11 2jfpA1 TYR 222 HE2 -0.35 -0.01 -0.03 -0.04 6.85 6.41 2jfpA1 PHE 223 H 0.24 0.63 -0.16 -0.55 8.34 8.50 2jfpA1 PHE 223 HA 0.00 0.10 0.64 -0.75 4.62 4.61 2jfpA1 PHE 223 HB2 0.08 0.11 0.04 -0.04 3.15 3.34 2jfpA1 PHE 223 HB3 0.05 0.02 0.08 -0.04 3.06 3.17 2jfpA1 PHE 223 HD2 0.11 0.07 0.04 -0.04 7.28 7.46 2jfpA1 PHE 223 HE2 0.07 -0.05 -0.03 -0.04 7.38 7.34 2jfpA1 PHE 223 HZ 0.06 -0.04 -0.04 -0.04 7.32 7.26 2jfpA1 ASP 224 H 0.05 0.12 -0.81 -0.55 8.40 7.22 2jfpA1 ASP 224 HA 0.04 -0.00 0.42 -0.75 4.63 4.33 2jfpA1 ASP 224 HB2 -0.03 0.05 -0.03 -0.04 2.71 2.66 2jfpA1 ASP 224 HB3 0.01 0.08 -0.04 -0.04 2.70 2.70 2jfpA1 ILE 225 H 0.10 0.48 0.04 -0.55 8.25 8.32 2jfpA1 ILE 225 HA 0.04 0.14 0.80 -0.75 4.18 4.41 2jfpA1 ILE 225 HB 0.04 0.01 0.09 -0.04 1.89 1.99 2jfpA1 ILE 225 HG12 0.17 -0.04 -0.20 -0.04 1.49 1.37 2jfpA1 ILE 225 HG13 0.09 -0.07 -0.16 -0.04 1.21 1.03 2jfpA1 ILE 225 HG23 0.07 0.07 -0.19 -0.04 0.93 0.84 2jfpA1 ILE 225 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 2jfpA1 ALA 226 H 0.05 0.07 -0.03 -0.55 8.40 7.95 2jfpA1 ALA 226 HA 0.08 0.02 0.51 -0.75 4.34 4.20 2jfpA1 ALA 226 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.40 2jfpA1 HIS 227 H 0.16 -0.02 0.16 -0.55 8.41 8.17 2jfpA1 HIS 227 HA 0.02 0.18 0.44 -0.75 4.63 4.51 2jfpA1 HIS 227 HB2 0.03 -0.04 0.26 -0.04 3.26 3.47 2jfpA1 HIS 227 HB3 0.03 -0.02 0.02 -0.04 3.20 3.18 2jfpA1 HIS 227 HD2 0.02 0.11 0.19 -0.04 6.97 7.25 2jfpA1 HIS 227 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 2jfpA1 THR 228 H -0.44 0.04 0.12 -0.55 8.28 7.45 2jfpA1 THR 228 HA 0.02 0.07 0.40 -0.75 4.39 4.13 2jfpA1 THR 228 HB 0.02 -0.00 0.00 -0.04 4.32 4.30 2jfpA1 THR 228 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.11 2jfpA1 PRO 229 HA 0.07 0.15 0.47 -0.51 4.44 4.62 2jfpA1 PRO 229 HB2 0.03 -0.02 0.20 -0.04 2.28 2.45 2jfpA1 PRO 229 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2jfpA1 PRO 229 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 2jfpA1 PRO 229 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 2jfpA1 PRO 229 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 2jfpA1 PRO 229 HD3 0.04 0.16 0.14 -0.04 3.65 3.95 2jfpA1 GLU 230 H 0.14 0.78 -0.20 -0.55 8.60 8.77 2jfpA1 GLU 230 HA 0.03 0.04 0.53 -0.75 4.29 4.14 2jfpA1 GLU 230 HB2 0.04 -0.04 0.04 -0.04 2.09 2.08 2jfpA1 GLU 230 HB3 0.04 0.02 -0.22 -0.04 1.99 1.79 2jfpA1 GLU 230 HG2 0.10 -0.10 -0.25 -0.04 2.34 2.05 2jfpA1 GLU 230 HG3 0.12 0.18 -0.33 -0.04 2.34 2.27 2jfpA1 ALA 231 H 0.01 0.03 0.07 -0.55 8.40 7.95 2jfpA1 ALA 231 HA -0.06 0.15 0.39 -0.75 4.34 4.07 2jfpA1 ALA 231 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2jfpA1 PRO 232 HA 0.10 0.02 0.49 -0.51 4.44 4.55 2jfpA1 PRO 232 HB2 -0.10 0.18 0.07 -0.04 2.28 2.39 2jfpA1 PRO 232 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.11 2jfpA1 PRO 232 HG2 -0.19 -0.01 -0.30 -0.04 2.03 1.48 2jfpA1 PRO 232 HG3 -0.73 0.26 -0.02 -0.04 2.03 1.50 2jfpA1 PRO 232 HD2 -0.15 0.03 0.15 -0.04 3.68 3.67 2jfpA1 PRO 232 HD3 -0.18 0.14 0.19 -0.04 3.65 3.76 2jfpA1 THR 233 H 0.08 0.12 0.18 -0.55 8.28 8.11 2jfpA1 THR 233 HA 0.01 0.14 0.52 -0.75 4.39 4.30 2jfpA1 THR 233 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 2jfpA1 THR 233 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 2jfpA1 GLN 234 H 0.01 0.11 -0.30 -0.55 8.47 7.74 2jfpA1 GLN 234 HA -0.00 0.16 0.82 -0.75 4.36 4.58 2jfpA1 GLN 234 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 2jfpA1 GLN 234 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2jfpA1 GLN 234 HG2 0.01 0.01 -0.03 -0.04 2.40 2.36 2jfpA1 GLN 234 HG3 0.02 -0.10 -0.38 -0.04 2.39 1.90 2jfpA1 GLN 234 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2jfpA1 GLN 234 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 2jfpA1 PRO 235 HA -0.18 0.11 0.55 -0.51 4.44 4.42 2jfpA1 PRO 235 HB2 0.00 0.08 0.11 -0.04 2.28 2.43 2jfpA1 PRO 235 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 2jfpA1 PRO 235 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 2jfpA1 PRO 235 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 2jfpA1 PRO 235 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2jfpA1 PRO 235 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 2jfpA1 HIS 236 H -0.21 0.05 0.19 -0.55 8.41 7.90 2jfpA1 HIS 236 HA -0.07 0.22 0.64 -0.75 4.63 4.66 2jfpA1 HIS 236 HB2 0.09 -0.07 0.07 -0.04 3.26 3.31 2jfpA1 HIS 236 HB3 -0.29 -0.03 0.08 -0.04 3.20 2.92 2jfpA1 HIS 236 HD2 0.10 -0.04 0.04 -0.04 6.97 7.03 2jfpA1 HIS 236 HE1 -0.03 0.54 0.20 -0.04 7.75 8.42 2jfpA1 GLU 237 H -0.14 0.48 0.43 -0.55 8.60 8.82 2jfpA1 GLU 237 HA -0.08 0.19 0.98 -0.75 4.29 4.62 2jfpA1 GLU 237 HB2 0.06 -0.06 0.18 -0.04 2.09 2.23 2jfpA1 GLU 237 HB3 -0.20 -0.05 0.01 -0.04 1.99 1.72 2jfpA1 GLU 237 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 2jfpA1 GLU 237 HG3 0.02 0.21 -0.30 -0.04 2.34 2.23 2jfpA1 PHE 238 H -0.05 0.29 0.21 -0.55 8.34 8.25 2jfpA1 PHE 238 HA 0.05 0.16 1.12 -0.75 4.62 5.20 2jfpA1 PHE 238 HB2 -0.02 0.10 0.13 -0.04 3.15 3.32 2jfpA1 PHE 238 HB3 -0.00 -0.08 -0.06 -0.04 3.06 2.88 2jfpA1 PHE 238 HD2 0.06 0.04 -0.09 -0.04 7.28 7.25 2jfpA1 PHE 238 HE2 0.00 0.01 -0.13 -0.04 7.38 7.21 2jfpA1 PHE 238 HZ 0.01 0.05 -0.11 -0.04 7.32 7.23 2jfpA1 TYR 239 H 0.16 0.72 0.36 -0.55 8.29 8.98 2jfpA1 TYR 239 HA -0.04 0.25 1.17 -0.75 4.56 5.19 2jfpA1 TYR 239 HB2 0.03 -0.00 0.16 -0.04 3.06 3.21 2jfpA1 TYR 239 HB3 -0.05 -0.02 0.07 -0.04 2.98 2.93 2jfpA1 TYR 239 HD2 0.11 0.09 -0.09 -0.04 7.15 7.23 2jfpA1 TYR 239 HE2 0.08 0.02 -0.09 -0.04 6.85 6.83 2jfpA1 THR 240 H -0.01 0.71 0.39 -0.55 8.28 8.82 2jfpA1 THR 240 HA -0.11 0.25 0.85 -0.75 4.39 4.63 2jfpA1 THR 240 HB -0.54 0.05 -0.15 -0.04 4.32 3.64 2jfpA1 THR 240 HG23 -0.07 0.09 -0.33 -0.04 1.22 0.86 2jfpA1 THR 241 H -0.05 0.16 0.37 -0.55 8.28 8.21 2jfpA1 THR 241 HA -0.06 0.53 0.83 -0.75 4.39 4.94 2jfpA1 THR 241 HB -0.07 0.11 0.21 -0.04 4.32 4.52 2jfpA1 THR 241 HG23 -0.18 0.04 -0.07 -0.04 1.22 0.97 2jfpA1 GLY 242 H 0.01 -0.08 -0.16 -0.55 8.43 7.65 2jfpA1 GLY 242 HA2 0.03 0.30 0.79 -0.51 4.01 4.62 2jfpA1 GLY 242 HA3 0.05 -0.05 0.27 -0.51 4.01 3.78 2jfpA1 SER 243 H 0.06 0.14 0.09 -0.55 8.46 8.20 2jfpA1 SER 243 HA 0.05 0.13 0.46 -0.75 4.49 4.37 2jfpA1 SER 243 HB2 0.04 0.15 0.14 -0.04 3.95 4.24 2jfpA1 SER 243 HB3 0.06 0.01 0.18 -0.04 3.93 4.14 2jfpA1 ALA 244 H 0.05 0.24 0.21 -0.55 8.40 8.35 2jfpA1 ALA 244 HA 0.08 0.07 0.28 -0.75 4.34 4.02 2jfpA1 ALA 244 HB3 0.04 0.05 0.05 -0.04 1.41 1.52 2jfpA1 LYS 245 H 0.06 0.08 -0.08 -0.55 8.42 7.92 2jfpA1 LYS 245 HA 0.05 0.15 0.36 -0.75 4.32 4.12 2jfpA1 LYS 245 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 2jfpA1 LYS 245 HB3 0.04 -0.08 0.07 -0.04 1.79 1.78 2jfpA1 LYS 245 HG2 0.02 0.01 -0.21 -0.04 1.46 1.25 2jfpA1 LYS 245 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2jfpA1 LYS 245 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2jfpA1 LYS 245 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2jfpA1 LYS 245 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2jfpA1 LYS 245 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2jfpA1 MET 246 H 0.07 0.04 -0.24 -0.55 8.47 7.79 2jfpA1 MET 246 HA 0.03 0.12 0.41 -0.75 4.52 4.33 2jfpA1 MET 246 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 2jfpA1 MET 246 HB3 0.08 -0.02 0.09 -0.04 2.03 2.14 2jfpA1 MET 246 HG2 0.05 0.03 0.00 -0.04 2.63 2.68 2jfpA1 MET 246 HG3 0.06 -0.04 -0.25 -0.04 2.56 2.29 2jfpA1 MET 246 HE3 0.02 0.07 -0.04 -0.04 2.10 2.11 2jfpA1 PHE 247 H 0.21 0.43 -0.27 -0.55 8.34 8.16 2jfpA1 PHE 247 HA 0.01 -0.04 0.37 -0.75 4.62 4.20 2jfpA1 PHE 247 HB2 0.04 -0.03 0.00 -0.04 3.15 3.13 2jfpA1 PHE 247 HB3 0.02 0.16 0.05 -0.04 3.06 3.25 2jfpA1 PHE 247 HD2 0.01 -0.00 -0.26 -0.04 7.28 6.99 2jfpA1 PHE 247 HE2 0.02 0.03 -0.19 -0.04 7.38 7.20 2jfpA1 PHE 247 HZ -0.15 0.00 -0.11 -0.04 7.32 7.02 2jfpA1 GLU 248 H 0.16 0.67 -0.13 -0.55 8.60 8.75 2jfpA1 GLU 248 HA -0.01 -0.02 0.32 -0.75 4.29 3.83 2jfpA1 GLU 248 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 2jfpA1 GLU 248 HB3 0.01 0.22 0.06 -0.04 1.99 2.24 2jfpA1 GLU 248 HG2 0.10 -0.09 -0.06 -0.04 2.34 2.25 2jfpA1 GLU 248 HG3 0.15 0.41 0.11 -0.04 2.34 2.97 2jfpA1 GLU 249 H -0.00 0.40 -0.29 -0.55 8.60 8.16 2jfpA1 GLU 249 HA -0.02 0.05 0.44 -0.75 4.29 4.00 2jfpA1 GLU 249 HB2 -0.01 0.07 0.12 -0.04 2.09 2.24 2jfpA1 GLU 249 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2jfpA1 GLU 249 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 2jfpA1 GLU 249 HG3 0.01 0.47 0.15 -0.04 2.34 2.93 2jfpA1 ILE 250 H -0.10 0.36 -0.15 -0.55 8.25 7.81 2jfpA1 ILE 250 HA 0.04 0.09 0.54 -0.75 4.18 4.10 2jfpA1 ILE 250 HB -0.24 0.03 0.18 -0.04 1.89 1.82 2jfpA1 ILE 250 HG12 0.07 -0.03 0.05 -0.04 1.49 1.54 2jfpA1 ILE 250 HG13 -0.02 0.13 0.07 -0.04 1.21 1.36 2jfpA1 ILE 250 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2jfpA1 ILE 250 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.84 2jfpA1 ALA 251 H -0.40 0.66 0.07 -0.55 8.40 8.18 2jfpA1 ALA 251 HA -0.20 -0.05 0.35 -0.75 4.34 3.69 2jfpA1 ALA 251 HB3 -0.59 0.00 0.01 -0.04 1.41 0.79 2jfpA1 SER 252 H -0.13 0.65 -0.18 -0.55 8.46 8.25 2jfpA1 SER 252 HA -0.10 0.09 0.43 -0.75 4.49 4.16 2jfpA1 SER 252 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.86 2jfpA1 SER 252 HB3 -0.07 0.03 0.19 -0.04 3.93 4.04 2jfpA1 SER 253 H 0.00 0.34 -0.29 -0.55 8.46 7.96 2jfpA1 SER 253 HA 0.01 0.05 0.45 -0.75 4.49 4.24 2jfpA1 SER 253 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 2jfpA1 SER 253 HB3 0.11 0.09 0.21 -0.04 3.93 4.30 2jfpA1 TRP 254 H 0.20 0.66 0.03 -0.55 7.97 8.32 2jfpA1 TRP 254 HA -0.03 0.05 0.44 -0.75 4.62 4.33 2jfpA1 TRP 254 HB2 -0.11 -0.04 0.08 -0.04 3.23 3.12 2jfpA1 TRP 254 HB3 -0.16 -0.02 0.07 -0.04 3.23 3.08 2jfpA1 TRP 254 HD1 -0.14 -0.02 -0.20 -0.04 7.22 6.82 2jfpA1 TRP 254 HE1 -0.09 -0.07 -0.17 -0.04 10.20 9.83 2jfpA1 TRP 254 HE3 -0.04 0.02 0.01 -0.04 7.59 7.55 2jfpA1 TRP 254 HZ2 -0.08 -0.07 -0.13 -0.04 7.44 7.13 2jfpA1 TRP 254 HZ3 -0.02 0.04 0.03 -0.04 7.13 7.14 2jfpA1 TRP 254 HH2 -0.07 0.09 -0.00 -0.04 7.19 7.17 2jfpA1 LEU 255 H 0.00 0.61 -0.03 -0.55 8.37 8.40 2jfpA1 LEU 255 HA -0.24 0.06 0.52 -0.75 4.35 3.93 2jfpA1 LEU 255 HB2 -0.09 0.08 0.02 -0.04 1.64 1.60 2jfpA1 LEU 255 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 2jfpA1 LEU 255 HG 0.00 -0.05 0.05 -0.04 1.64 1.61 2jfpA1 LEU 255 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.71 2jfpA1 LEU 255 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2jfpA1 GLY 256 H -0.09 0.19 -0.55 -0.55 8.43 7.44 2jfpA1 GLY 256 HA2 -0.07 0.01 0.28 -0.51 4.01 3.73 2jfpA1 GLY 256 HA3 -0.10 0.05 0.45 -0.51 4.01 3.89 2jfpA1 ILE 257 H -0.07 0.30 -0.05 -0.55 8.25 7.88 2jfpA1 ILE 257 HA -0.03 0.20 0.92 -0.75 4.18 4.51 2jfpA1 ILE 257 HB -0.08 -0.11 0.06 -0.04 1.89 1.71 2jfpA1 ILE 257 HG12 -0.00 0.10 -0.15 -0.04 1.49 1.40 2jfpA1 ILE 257 HG13 -0.04 0.03 -0.44 -0.04 1.21 0.72 2jfpA1 ILE 257 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2jfpA1 ILE 257 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2jfpA1 GLU 258 H -0.02 0.20 0.03 -0.55 8.60 8.26 2jfpA1 GLU 258 HA -0.03 -0.00 0.41 -0.75 4.29 3.91 2jfpA1 GLU 258 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2jfpA1 GLU 258 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.90 2jfpA1 GLU 258 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2jfpA1 GLU 258 HG3 -0.02 0.06 -0.01 -0.04 2.34 2.32 2jfpA1 ASN 259 H -0.02 0.09 0.17 -0.55 8.53 8.23 2jfpA1 ASN 259 HA -0.01 -0.00 0.31 -0.75 4.76 4.30 2jfpA1 ASN 259 HB2 -0.00 0.24 -0.18 -0.04 2.88 2.89 2jfpA1 ASN 259 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 2jfpA1 ASN 259 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 2jfpA1 ASN 259 HD22 -0.00 0.06 -0.12 -0.04 7.74 7.64 2jfpA1 LEU 260 H -0.05 0.21 -0.33 -0.55 8.37 7.65 2jfpA1 LEU 260 HA -0.03 0.06 0.34 -0.75 4.35 3.97 2jfpA1 LEU 260 HB2 -0.14 0.08 -0.02 -0.04 1.64 1.52 2jfpA1 LEU 260 HB3 -0.14 -0.05 0.06 -0.04 1.64 1.47 2jfpA1 LEU 260 HG -0.30 -0.13 -0.31 -0.04 1.64 0.86 2jfpA1 LEU 260 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.56 2jfpA1 LEU 260 HD23 -0.79 -0.02 -0.19 -0.04 0.89 -0.15 2jfpA1 LYS 261 H 0.03 0.19 0.21 -0.55 8.42 8.30 2jfpA1 LYS 261 HA 0.03 0.10 0.94 -0.75 4.32 4.64 2jfpA1 LYS 261 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 2jfpA1 LYS 261 HB3 0.03 -0.01 0.03 -0.04 1.79 1.81 2jfpA1 LYS 261 HG2 0.02 0.30 -0.07 -0.04 1.46 1.66 2jfpA1 LYS 261 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 2jfpA1 LYS 261 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 2jfpA1 LYS 261 HD3 0.02 0.10 -0.09 -0.04 1.68 1.66 2jfpA1 LYS 261 HE2 0.01 0.15 -0.07 -0.04 2.99 3.04 2jfpA1 LYS 261 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 2jfpA1 ALA 262 H 0.05 0.15 0.17 -0.55 8.40 8.23 2jfpA1 ALA 262 HA 0.03 0.31 1.00 -0.75 4.34 4.93 2jfpA1 ALA 262 HB3 0.03 -0.03 -0.13 -0.04 1.41 1.24 2jfpA1 GLN 263 H -0.15 0.71 0.44 -0.55 8.47 8.92 2jfpA1 GLN 263 HA 0.03 0.13 1.05 -0.75 4.36 4.82 2jfpA1 GLN 263 HB2 -0.02 0.03 -0.00 -0.04 2.15 2.12 2jfpA1 GLN 263 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 2jfpA1 GLN 263 HG2 0.25 0.01 -0.05 -0.04 2.40 2.56 2jfpA1 GLN 263 HG3 0.19 0.10 -0.29 -0.04 2.39 2.34 2jfpA1 GLN 263 HE21 0.06 -0.04 0.09 -0.04 6.97 7.04 2jfpA1 GLN 263 HE22 0.08 0.24 0.11 -0.04 7.69 8.09 2jfpA1 GLN 264 H 0.05 0.13 0.21 -0.55 8.47 8.31 2jfpA1 GLN 264 HA 0.02 0.32 0.83 -0.75 4.36 4.78 2jfpA1 GLN 264 HB2 0.03 -0.20 0.16 -0.04 2.15 2.10 2jfpA1 GLN 264 HB3 0.04 -0.04 0.20 -0.04 2.02 2.18 2jfpA1 GLN 264 HG2 0.03 0.04 -0.20 -0.04 2.40 2.23 2jfpA1 GLN 264 HG3 0.02 0.17 -0.10 -0.04 2.39 2.44 2jfpA1 GLN 264 HE21 0.03 -0.10 -0.11 -0.04 6.97 6.74 2jfpA1 GLN 264 HE22 0.03 0.21 -0.15 -0.04 7.69 7.74 2jfpA1 ILE 265 H -0.01 0.49 0.35 -0.55 8.25 8.54 2jfpA1 ILE 265 HA 0.06 0.20 0.89 -0.75 4.18 4.58 2jfpA1 ILE 265 HB -0.12 0.03 0.07 -0.04 1.89 1.84 2jfpA1 ILE 265 HG12 -0.40 0.02 -0.11 -0.04 1.49 0.96 2jfpA1 ILE 265 HG13 -0.10 -0.01 -0.04 -0.04 1.21 1.02 2jfpA1 ILE 265 HG23 0.23 0.01 -0.22 -0.04 0.93 0.91 2jfpA1 ILE 265 HD13 -0.62 -0.01 -0.46 -0.04 0.88 -0.26 2jfpA1 HIS 266 H 0.05 0.21 0.15 -0.55 8.41 8.27 2jfpA1 HIS 266 HA -0.09 0.16 1.02 -0.75 4.63 4.97 2jfpA1 HIS 266 HB2 -0.02 0.00 -0.04 -0.04 3.26 3.16 2jfpA1 HIS 266 HB3 -0.02 0.02 0.06 -0.04 3.20 3.22 2jfpA1 HIS 266 HD2 -0.01 0.03 -0.19 -0.04 6.97 6.75 2jfpA1 HIS 266 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 2jfpA1 LEU 267 H -0.59 0.22 0.12 -0.55 8.37 7.58 2jfpA1 LEU 267 HA -0.26 0.21 0.80 -0.75 4.35 4.35 2jfpA1 LEU 267 HB2 -0.29 -0.08 0.08 -0.04 1.64 1.30 2jfpA1 LEU 267 HB3 -0.22 0.02 -0.07 -0.04 1.64 1.33 2jfpA1 LEU 267 HG -0.37 -0.06 -0.40 -0.04 1.64 0.78 2jfpA1 LEU 267 HD13 -0.19 -0.04 -0.14 -0.04 0.93 0.52 2jfpA1 LEU 267 HD23 -0.32 0.08 -0.11 -0.04 0.89 0.49 2jfpA1 GLY 268 H -0.17 0.34 -0.02 -0.55 8.43 8.03 2jfpA1 GLY 268 HA2 -0.12 -0.07 0.14 -0.51 4.01 3.45 2jfpA1 GLY 268 HA3 -0.17 0.04 0.36 -0.51 4.01 3.73