============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 14 1.040 -24.063 -19.600 30.637 -99.200 -91.000 TRP6 14 1.020 -25.072 -17.637 29.813 -99.200 -91.000 PHE 34 1.000 -27.012 0.624 26.237 -99.200 -91.000 HIS 38 0.900 -27.416 5.155 28.877 -99.200 -91.000 PHE 45 1.000 -28.283 -1.556 20.537 -99.200 -91.000 PHE 47 1.000 -33.008 -2.948 18.149 -99.200 -91.000 HIS 72 0.900 -15.784 -21.850 22.748 -99.200 -91.000 HIS 90 0.900 -21.371 -6.581 16.495 -99.200 -91.000 TYR 93 0.840 -24.000 -6.991 12.600 -99.200 -91.000 HIS 97 0.900 -21.017 6.136 11.370 -99.200 -91.000 TYR 102 0.840 -22.083 4.413 21.186 -99.200 -91.000 PHE 103 1.000 -19.316 -2.770 22.358 -99.200 -91.000 HIS 116 0.900 -35.684 -8.632 37.267 -99.200 -91.000 TRP 130 1.040 -21.128 -13.351 35.474 -99.200 -91.000 TRP6 130 1.020 -21.191 -13.862 33.173 -99.200 -91.000 TYR 134 0.840 -19.856 -6.153 28.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jf3A1 GLY 1 HA2 -0.04 -0.04 0.13 -0.51 4.01 3.56 1jf3A1 GLY 1 HA3 -0.03 -0.04 0.14 -0.51 4.01 3.57 1jf3A1 LEU 2 H -0.04 0.17 0.10 -0.55 8.37 8.06 1jf3A1 LEU 2 HA -0.04 0.19 0.92 -0.75 4.35 4.67 1jf3A1 LEU 2 HB2 -0.07 0.03 0.04 -0.04 1.64 1.60 1jf3A1 LEU 2 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.46 1jf3A1 LEU 2 HG -0.07 -0.06 0.02 -0.04 1.64 1.48 1jf3A1 LEU 2 HD13 -0.06 0.06 -0.38 -0.04 0.93 0.51 1jf3A1 LEU 2 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 1jf3A1 SER 3 H -0.03 0.11 0.14 -0.55 8.46 8.13 1jf3A1 SER 3 HA -0.02 0.22 0.63 -0.75 4.49 4.56 1jf3A1 SER 3 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1jf3A1 SER 3 HB3 -0.02 0.15 0.13 -0.04 3.93 4.15 1jf3A1 ALA 4 H -0.02 0.22 0.17 -0.55 8.40 8.23 1jf3A1 ALA 4 HA -0.03 0.14 0.39 -0.75 4.34 4.08 1jf3A1 ALA 4 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1jf3A1 ALA 5 H -0.02 0.07 -0.19 -0.55 8.40 7.71 1jf3A1 ALA 5 HA -0.02 0.15 0.45 -0.75 4.34 4.17 1jf3A1 ALA 5 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1jf3A1 GLN 6 H -0.04 0.08 -0.23 -0.55 8.47 7.74 1jf3A1 GLN 6 HA -0.06 0.07 0.50 -0.75 4.36 4.12 1jf3A1 GLN 6 HB2 -0.06 0.06 0.18 -0.04 2.15 2.29 1jf3A1 GLN 6 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 1jf3A1 GLN 6 HG2 -0.03 0.03 0.04 -0.04 2.40 2.41 1jf3A1 GLN 6 HG3 -0.02 -0.09 0.05 -0.04 2.39 2.29 1jf3A1 GLN 6 HE21 -0.00 0.10 0.03 -0.04 6.97 7.05 1jf3A1 GLN 6 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.57 1jf3A1 ARG 7 H -0.07 0.55 -0.11 -0.55 8.46 8.28 1jf3A1 ARG 7 HA -0.15 0.04 0.32 -0.75 4.34 3.79 1jf3A1 ARG 7 HB2 -0.05 0.08 -0.01 -0.04 1.90 1.88 1jf3A1 ARG 7 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.65 1jf3A1 ARG 7 HG2 -0.09 -0.05 -0.06 -0.04 1.67 1.43 1jf3A1 ARG 7 HG3 -0.06 0.20 -0.18 -0.04 1.67 1.59 1jf3A1 ARG 7 HD2 -0.06 -0.10 -0.35 -0.04 3.22 2.67 1jf3A1 ARG 7 HD3 -0.05 0.10 -0.17 -0.04 3.22 3.06 1jf3A1 GLN 8 H -0.05 0.33 -0.41 -0.55 8.47 7.79 1jf3A1 GLN 8 HA -0.02 0.06 0.46 -0.75 4.36 4.10 1jf3A1 GLN 8 HB2 -0.02 0.18 0.16 -0.04 2.15 2.43 1jf3A1 GLN 8 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1jf3A1 GLN 8 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1jf3A1 GLN 8 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 1jf3A1 GLN 8 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1jf3A1 GLN 8 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1jf3A1 VAL 9 H -0.05 0.42 -0.13 -0.55 8.24 7.93 1jf3A1 VAL 9 HA 0.01 0.03 0.50 -0.75 4.13 3.91 1jf3A1 VAL 9 HB -0.05 0.10 0.19 -0.04 2.12 2.32 1jf3A1 VAL 9 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1jf3A1 VAL 9 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 1jf3A1 VAL 10 H -0.20 0.61 -0.08 -0.55 8.24 8.02 1jf3A1 VAL 10 HA -0.57 -0.00 0.39 -0.75 4.13 3.20 1jf3A1 VAL 10 HB -0.36 0.08 0.14 -0.04 2.12 1.94 1jf3A1 VAL 10 HG13 -1.04 -0.00 -0.12 -0.04 0.97 -0.23 1jf3A1 VAL 10 HG23 -0.90 -0.00 -0.12 -0.04 0.95 -0.11 1jf3A1 ALA 11 H -0.08 0.59 -0.15 -0.55 8.40 8.22 1jf3A1 ALA 11 HA 0.10 0.01 0.34 -0.75 4.34 4.03 1jf3A1 ALA 11 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1jf3A1 SER 12 H 0.06 0.41 -0.27 -0.55 8.46 8.11 1jf3A1 SER 12 HA 0.08 0.04 0.48 -0.75 4.49 4.35 1jf3A1 SER 12 HB2 0.04 0.05 0.14 -0.04 3.95 4.14 1jf3A1 SER 12 HB3 0.06 0.06 0.23 -0.04 3.93 4.23 1jf3A1 THR 13 H 0.17 0.62 0.03 -0.55 8.28 8.56 1jf3A1 THR 13 HA 0.13 0.04 0.54 -0.75 4.39 4.34 1jf3A1 THR 13 HB 0.28 -0.06 -0.01 -0.04 4.32 4.49 1jf3A1 THR 13 HG23 0.16 -0.01 0.04 -0.04 1.22 1.37 1jf3A1 TRP 14 H 0.47 0.55 -0.25 -0.55 7.97 8.20 1jf3A1 TRP 14 HA 0.29 -0.03 0.39 -0.75 4.62 4.52 1jf3A1 TRP 14 HB2 0.35 0.07 0.06 -0.04 3.23 3.67 1jf3A1 TRP 14 HB3 0.14 0.17 0.07 -0.04 3.23 3.57 1jf3A1 TRP 14 HD1 0.07 0.06 -0.12 -0.04 7.22 7.19 1jf3A1 TRP 14 HE1 0.05 0.02 -0.05 -0.04 10.20 10.18 1jf3A1 TRP 14 HE3 0.28 0.00 -0.05 -0.04 7.59 7.78 1jf3A1 TRP 14 HZ2 0.05 0.04 -0.07 -0.04 7.44 7.42 1jf3A1 TRP 14 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.97 1jf3A1 TRP 14 HH2 0.04 0.15 -0.11 -0.04 7.19 7.22 1jf3A1 LYS 15 H 0.12 0.38 -0.33 -0.55 8.42 8.03 1jf3A1 LYS 15 HA -0.17 0.02 0.40 -0.75 4.32 3.81 1jf3A1 LYS 15 HB2 0.07 0.15 0.18 -0.04 1.87 2.23 1jf3A1 LYS 15 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1jf3A1 LYS 15 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 1jf3A1 LYS 15 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 1jf3A1 LYS 15 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1jf3A1 LYS 15 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1jf3A1 LYS 15 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1jf3A1 LYS 15 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1jf3A1 ASP 16 H -0.04 0.27 -0.23 -0.55 8.40 7.85 1jf3A1 ASP 16 HA -0.10 0.08 0.63 -0.75 4.63 4.48 1jf3A1 ASP 16 HB2 -0.02 0.10 0.10 -0.04 2.71 2.85 1jf3A1 ASP 16 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 1jf3A1 ILE 17 H -0.19 0.45 -0.05 -0.55 8.25 7.91 1jf3A1 ILE 17 HA -0.20 0.04 0.51 -0.75 4.18 3.77 1jf3A1 ILE 17 HB -0.29 0.06 0.15 -0.04 1.89 1.76 1jf3A1 ILE 17 HG12 -0.15 -0.03 0.01 -0.04 1.49 1.28 1jf3A1 ILE 17 HG13 -0.04 0.09 -0.02 -0.04 1.21 1.20 1jf3A1 ILE 17 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.52 1jf3A1 ILE 17 HD13 -0.11 -0.03 -0.16 -0.04 0.88 0.54 1jf3A1 ALA 18 H -0.88 0.79 -0.07 -0.55 8.40 7.69 1jf3A1 ALA 18 HA -0.65 -0.07 0.33 -0.75 4.34 3.20 1jf3A1 ALA 18 HB3 -0.68 0.03 0.01 -0.04 1.41 0.73 1jf3A1 GLY 19 H -0.25 0.29 -0.44 -0.55 8.43 7.47 1jf3A1 GLY 19 HA2 -0.11 0.13 0.32 -0.51 4.01 3.84 1jf3A1 GLY 19 HA3 -0.11 -0.06 0.36 -0.51 4.01 3.69 1jf3A1 ALA 20 H -0.06 0.11 0.22 -0.55 8.40 8.12 1jf3A1 ALA 20 HA -0.04 0.25 0.87 -0.75 4.34 4.66 1jf3A1 ALA 20 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1jf3A1 ASP 21 H -0.06 0.27 0.08 -0.55 8.40 8.14 1jf3A1 ASP 21 HA -0.01 0.29 0.93 -0.75 4.63 5.08 1jf3A1 ASP 21 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1jf3A1 ASP 21 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.67 1jf3A1 ASN 22 H -0.03 0.25 -0.16 -0.55 8.53 8.04 1jf3A1 ASN 22 HA 0.01 0.06 0.28 -0.75 4.76 4.36 1jf3A1 ASN 22 HB2 0.06 0.01 -0.13 -0.04 2.88 2.77 1jf3A1 ASN 22 HB3 0.08 0.10 0.07 -0.04 2.79 3.00 1jf3A1 ASN 22 HD21 0.15 0.02 0.06 -0.04 7.03 7.23 1jf3A1 ASN 22 HD22 0.10 0.00 0.04 -0.04 7.74 7.84 1jf3A1 GLY 23 H -0.12 0.51 -0.03 -0.55 8.43 8.24 1jf3A1 GLY 23 HA2 -0.13 0.19 0.29 -0.51 4.01 3.85 1jf3A1 GLY 23 HA3 0.01 0.09 0.35 -0.51 4.01 3.94 1jf3A1 ALA 24 H 0.01 0.51 -0.41 -0.55 8.40 7.97 1jf3A1 ALA 24 HA 0.04 0.07 0.31 -0.75 4.34 4.00 1jf3A1 ALA 24 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1jf3A1 GLY 25 H -0.02 0.11 -0.17 -0.55 8.43 7.80 1jf3A1 GLY 25 HA2 -0.02 0.05 0.33 -0.51 4.01 3.87 1jf3A1 GLY 25 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 1jf3A1 VAL 26 H -0.03 0.20 -0.28 -0.55 8.24 7.58 1jf3A1 VAL 26 HA -0.03 0.05 0.43 -0.75 4.13 3.82 1jf3A1 VAL 26 HB -0.02 0.21 0.10 -0.04 2.12 2.37 1jf3A1 VAL 26 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 1jf3A1 VAL 26 HG23 -0.07 0.01 0.00 -0.04 0.95 0.84 1jf3A1 GLY 27 H 0.01 0.47 -0.23 -0.55 8.43 8.13 1jf3A1 GLY 27 HA2 0.02 -0.01 0.42 -0.51 4.01 3.94 1jf3A1 GLY 27 HA3 0.03 0.29 0.24 -0.51 4.01 4.07 1jf3A1 LYS 28 H -0.01 0.43 -0.15 -0.55 8.42 8.14 1jf3A1 LYS 28 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1jf3A1 LYS 28 HB2 -0.03 0.07 0.12 -0.04 1.87 1.98 1jf3A1 LYS 28 HB3 -0.04 0.12 0.16 -0.04 1.79 1.99 1jf3A1 LYS 28 HG2 -0.06 -0.01 -0.14 -0.04 1.46 1.21 1jf3A1 LYS 28 HG3 -0.06 -0.09 0.01 -0.04 1.46 1.27 1jf3A1 LYS 28 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 1jf3A1 LYS 28 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.60 1jf3A1 LYS 28 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 1jf3A1 LYS 28 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1jf3A1 GLU 29 H -0.04 0.52 -0.08 -0.55 8.60 8.45 1jf3A1 GLU 29 HA -0.07 -0.01 0.33 -0.75 4.29 3.79 1jf3A1 GLU 29 HB2 -0.09 0.06 0.14 -0.04 2.09 2.16 1jf3A1 GLU 29 HB3 -0.07 0.07 0.15 -0.04 1.99 2.10 1jf3A1 GLU 29 HG2 -0.11 -0.03 -0.12 -0.04 2.34 2.04 1jf3A1 GLU 29 HG3 -0.16 -0.03 0.05 -0.04 2.34 2.15 1jf3A1 CYS 30 H -0.03 0.56 -0.20 -0.55 8.50 8.28 1jf3A1 CYS 30 HA -0.03 0.04 0.30 -0.75 4.58 4.14 1jf3A1 CYS 30 HB2 -0.04 0.05 0.09 -0.04 2.97 3.03 1jf3A1 CYS 30 HB3 -0.01 0.07 0.19 -0.04 2.97 3.18 1jf3A1 LEU 31 H -0.00 0.58 -0.06 -0.55 8.37 8.33 1jf3A1 LEU 31 HA 0.10 -0.01 0.38 -0.75 4.35 4.07 1jf3A1 LEU 31 HB2 -0.02 0.32 0.22 -0.04 1.64 2.11 1jf3A1 LEU 31 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1jf3A1 LEU 31 HG -0.25 -0.05 0.01 -0.04 1.64 1.32 1jf3A1 LEU 31 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 1jf3A1 LEU 31 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1jf3A1 SER 32 H -0.03 0.61 -0.19 -0.55 8.46 8.30 1jf3A1 SER 32 HA -0.06 0.01 0.46 -0.75 4.49 4.14 1jf3A1 SER 32 HB2 -0.07 0.08 0.08 -0.04 3.95 4.00 1jf3A1 SER 32 HB3 -0.05 0.05 0.18 -0.04 3.93 4.07 1jf3A1 LYS 33 H -0.01 0.70 0.04 -0.55 8.42 8.60 1jf3A1 LYS 33 HA -0.01 -0.03 0.38 -0.75 4.32 3.92 1jf3A1 LYS 33 HB2 0.02 0.14 0.16 -0.04 1.87 2.14 1jf3A1 LYS 33 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 1jf3A1 LYS 33 HG2 -0.05 0.07 0.13 -0.04 1.46 1.56 1jf3A1 LYS 33 HG3 -0.06 -0.03 0.00 -0.04 1.46 1.34 1jf3A1 LYS 33 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 1jf3A1 LYS 33 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.55 1jf3A1 LYS 33 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1jf3A1 LYS 33 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1jf3A1 PHE 34 H 0.19 0.57 -0.18 -0.55 8.34 8.37 1jf3A1 PHE 34 HA 0.13 0.00 0.41 -0.75 4.62 4.41 1jf3A1 PHE 34 HB2 0.03 0.06 0.10 -0.04 3.15 3.30 1jf3A1 PHE 34 HB3 0.00 0.07 0.13 -0.04 3.06 3.22 1jf3A1 PHE 34 HD2 0.11 0.01 -0.07 -0.04 7.28 7.29 1jf3A1 PHE 34 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 1jf3A1 PHE 34 HZ -0.12 0.03 0.00 -0.04 7.32 7.18 1jf3A1 ILE 35 H 0.02 0.59 -0.10 -0.55 8.25 8.22 1jf3A1 ILE 35 HA -0.25 0.12 0.43 -0.75 4.18 3.72 1jf3A1 ILE 35 HB -0.06 0.12 0.11 -0.04 1.89 2.01 1jf3A1 ILE 35 HG12 -0.11 -0.06 -0.18 -0.04 1.49 1.11 1jf3A1 ILE 35 HG13 -0.10 0.01 -0.01 -0.04 1.21 1.08 1jf3A1 ILE 35 HG23 -0.03 -0.05 -0.19 -0.04 0.93 0.61 1jf3A1 ILE 35 HD13 -0.22 -0.01 -0.10 -0.04 0.88 0.51 1jf3A1 SER 36 H -0.04 0.54 -0.12 -0.55 8.46 8.30 1jf3A1 SER 36 HA -0.05 -0.05 0.37 -0.75 4.49 4.00 1jf3A1 SER 36 HB2 -0.03 0.10 0.11 -0.04 3.95 4.09 1jf3A1 SER 36 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.79 1jf3A1 ALA 37 H -0.05 0.51 -0.18 -0.55 8.40 8.13 1jf3A1 ALA 37 HA -0.15 0.01 0.52 -0.75 4.34 3.96 1jf3A1 ALA 37 HB3 -0.16 -0.00 0.10 -0.04 1.41 1.30 1jf3A1 HIS 38 H -0.13 0.39 -0.35 -0.55 8.41 7.78 1jf3A1 HIS 38 HA -0.10 0.15 0.90 -0.75 4.63 4.82 1jf3A1 HIS 38 HB2 -0.56 0.08 0.19 -0.04 3.26 2.94 1jf3A1 HIS 38 HB3 -0.23 -0.12 0.10 -0.04 3.20 2.90 1jf3A1 HIS 38 HD2 -0.05 0.21 0.07 -0.04 6.97 7.15 1jf3A1 HIS 38 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.73 1jf3A1 PRO 39 HA -0.06 0.15 0.39 -0.51 4.44 4.41 1jf3A1 PRO 39 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.24 1jf3A1 PRO 39 HB3 -0.04 0.07 0.13 -0.04 2.02 2.13 1jf3A1 PRO 39 HG2 -0.03 -0.07 0.10 -0.04 2.03 1.99 1jf3A1 PRO 39 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1jf3A1 PRO 39 HD2 -0.07 0.13 0.15 -0.04 3.68 3.85 1jf3A1 PRO 39 HD3 -0.08 0.33 -0.22 -0.04 3.65 3.64 1jf3A1 GLU 40 H -0.04 0.15 -0.20 -0.55 8.60 7.97 1jf3A1 GLU 40 HA -0.03 0.09 0.41 -0.75 4.29 4.00 1jf3A1 GLU 40 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1jf3A1 GLU 40 HB3 -0.02 0.01 0.09 -0.04 1.99 2.02 1jf3A1 GLU 40 HG2 -0.08 0.02 -0.23 -0.04 2.34 2.01 1jf3A1 GLU 40 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.28 1jf3A1 MET 41 H -0.12 0.53 -0.37 -0.55 8.47 7.97 1jf3A1 MET 41 HA -0.19 0.04 0.55 -0.75 4.52 4.16 1jf3A1 MET 41 HB2 -0.31 0.31 0.10 -0.04 2.15 2.21 1jf3A1 MET 41 HB3 -0.10 -0.09 0.01 -0.04 2.03 1.81 1jf3A1 MET 41 HG2 -0.30 -0.03 0.00 -0.04 2.63 2.26 1jf3A1 MET 41 HG3 -0.79 0.01 -0.00 -0.04 2.56 1.75 1jf3A1 MET 41 HE3 -0.33 -0.01 0.02 -0.04 2.10 1.74 1jf3A1 ALA 42 H -0.02 0.47 -0.14 -0.55 8.40 8.16 1jf3A1 ALA 42 HA 0.12 -0.07 0.31 -0.75 4.34 3.95 1jf3A1 ALA 42 HB3 0.04 0.01 -0.07 -0.04 1.41 1.36 1jf3A1 ALA 43 H 0.00 0.14 -0.27 -0.55 8.40 7.73 1jf3A1 ALA 43 HA 0.01 0.12 0.39 -0.75 4.34 4.11 1jf3A1 ALA 43 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1jf3A1 VAL 44 H -0.04 0.15 -0.30 -0.55 8.24 7.50 1jf3A1 VAL 44 HA -0.05 -0.02 0.48 -0.75 4.13 3.78 1jf3A1 VAL 44 HB -0.27 0.09 0.15 -0.04 2.12 2.05 1jf3A1 VAL 44 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 1jf3A1 VAL 44 HG23 -0.24 0.02 0.06 -0.04 0.95 0.75 1jf3A1 PHE 45 H 0.07 0.33 0.00 -0.55 8.34 8.19 1jf3A1 PHE 45 HA -0.30 0.01 0.61 -0.75 4.62 4.19 1jf3A1 PHE 45 HB2 -0.57 0.10 0.09 -0.04 3.15 2.73 1jf3A1 PHE 45 HB3 -1.44 -0.09 0.07 -0.04 3.06 1.56 1jf3A1 PHE 45 HD2 -0.15 0.16 0.00 -0.04 7.28 7.26 1jf3A1 PHE 45 HE2 0.15 -0.01 -0.06 -0.04 7.38 7.42 1jf3A1 PHE 45 HZ 0.20 -0.02 -0.06 -0.04 7.32 7.40 1jf3A1 GLY 46 H -0.35 0.03 0.06 -0.55 8.43 7.63 1jf3A1 GLY 46 HA2 -0.06 0.31 0.69 -0.51 4.01 4.45 1jf3A1 GLY 46 HA3 -0.06 -0.06 0.39 -0.51 4.01 3.78 1jf3A1 PHE 47 H -0.06 0.68 -0.40 -0.55 8.34 8.01 1jf3A1 PHE 47 HA 0.00 0.13 0.80 -0.75 4.62 4.80 1jf3A1 PHE 47 HB2 -0.02 0.09 -0.00 -0.04 3.15 3.17 1jf3A1 PHE 47 HB3 -0.04 -0.15 0.10 -0.04 3.06 2.93 1jf3A1 PHE 47 HD2 -0.13 0.10 -0.22 -0.04 7.28 6.99 1jf3A1 PHE 47 HE2 -0.25 0.04 -0.10 -0.04 7.38 7.03 1jf3A1 PHE 47 HZ -0.02 0.07 -0.14 -0.04 7.32 7.18 1jf3A1 SER 48 H 0.12 0.04 0.18 -0.55 8.46 8.26 1jf3A1 SER 48 HA 0.05 0.19 0.55 -0.75 4.49 4.53 1jf3A1 SER 48 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1jf3A1 SER 48 HB3 0.04 0.04 0.11 -0.04 3.93 4.08 1jf3A1 GLY 49 H 0.06 0.15 0.02 -0.55 8.43 8.11 1jf3A1 GLY 49 HA2 0.02 0.17 0.25 -0.51 4.01 3.94 1jf3A1 GLY 49 HA3 -0.01 0.08 0.47 -0.51 4.01 4.05 1jf3A1 ALA 50 H -0.04 0.25 0.10 -0.55 8.40 8.16 1jf3A1 ALA 50 HA -0.08 0.13 0.39 -0.75 4.34 4.02 1jf3A1 ALA 50 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 1jf3A1 SER 51 H -0.06 0.01 -0.32 -0.55 8.46 7.54 1jf3A1 SER 51 HA -0.09 0.21 0.65 -0.75 4.49 4.50 1jf3A1 SER 51 HB2 -0.05 -0.02 -0.04 -0.04 3.95 3.80 1jf3A1 SER 51 HB3 -0.05 0.03 0.03 -0.04 3.93 3.89 1jf3A1 ASP 52 H -0.12 0.18 -0.30 -0.55 8.40 7.61 1jf3A1 ASP 52 HA -0.10 0.12 0.41 -0.75 4.63 4.31 1jf3A1 ASP 52 HB2 -0.08 -0.13 0.20 -0.04 2.71 2.66 1jf3A1 ASP 52 HB3 -0.41 0.07 0.14 -0.04 2.70 2.46 1jf3A1 PRO 53 HA -0.13 0.09 0.56 -0.51 4.44 4.46 1jf3A1 PRO 53 HB2 -0.07 0.03 0.05 -0.04 2.28 2.26 1jf3A1 PRO 53 HB3 -0.07 0.08 0.16 -0.04 2.02 2.15 1jf3A1 PRO 53 HG2 -0.06 0.00 0.11 -0.04 2.03 2.04 1jf3A1 PRO 53 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 1jf3A1 PRO 53 HD2 -0.07 0.03 0.28 -0.04 3.68 3.88 1jf3A1 PRO 53 HD3 -0.07 0.24 0.20 -0.04 3.65 3.98 1jf3A1 GLY 54 H -0.26 0.09 -0.37 -0.55 8.43 7.35 1jf3A1 GLY 54 HA2 -0.11 0.07 0.34 -0.51 4.01 3.80 1jf3A1 GLY 54 HA3 -0.26 0.09 0.21 -0.51 4.01 3.54 1jf3A1 VAL 55 H -0.65 0.42 -0.35 -0.55 8.24 7.11 1jf3A1 VAL 55 HA -0.43 0.03 0.42 -0.75 4.13 3.39 1jf3A1 VAL 55 HB -0.30 0.15 0.06 -0.04 2.12 1.99 1jf3A1 VAL 55 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.65 1jf3A1 VAL 55 HG23 -0.60 -0.03 -0.01 -0.04 0.95 0.26 1jf3A1 ALA 56 H -0.17 0.26 -0.09 -0.55 8.40 7.85 1jf3A1 ALA 56 HA -0.07 0.01 0.42 -0.75 4.34 3.96 1jf3A1 ALA 56 HB3 -0.07 0.04 0.09 -0.04 1.41 1.43 1jf3A1 GLU 57 H -0.09 0.30 -0.28 -0.55 8.60 7.99 1jf3A1 GLU 57 HA -0.01 0.05 0.41 -0.75 4.29 3.99 1jf3A1 GLU 57 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1jf3A1 GLU 57 HB3 -0.01 0.06 0.13 -0.04 1.99 2.12 1jf3A1 GLU 57 HG2 0.02 0.00 -0.16 -0.04 2.34 2.16 1jf3A1 GLU 57 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 1jf3A1 LEU 58 H 0.02 0.73 0.02 -0.55 8.37 8.59 1jf3A1 LEU 58 HA 0.09 0.02 0.49 -0.75 4.35 4.19 1jf3A1 LEU 58 HB2 0.26 -0.00 0.13 -0.04 1.64 1.98 1jf3A1 LEU 58 HB3 0.21 0.09 0.17 -0.04 1.64 2.06 1jf3A1 LEU 58 HG 0.21 -0.01 -0.17 -0.04 1.64 1.62 1jf3A1 LEU 58 HD13 0.13 -0.02 0.04 -0.04 0.93 1.05 1jf3A1 LEU 58 HD23 0.38 -0.00 -0.02 -0.04 0.89 1.21 1jf3A1 GLY 59 H 0.01 0.68 -0.21 -0.55 8.43 8.37 1jf3A1 GLY 59 HA2 0.06 -0.00 0.28 -0.51 4.01 3.84 1jf3A1 GLY 59 HA3 0.01 0.08 -0.09 -0.51 4.01 3.51 1jf3A1 ALA 60 H 0.03 0.44 -0.29 -0.55 8.40 8.03 1jf3A1 ALA 60 HA 0.05 -0.00 0.50 -0.75 4.34 4.14 1jf3A1 ALA 60 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1jf3A1 LYS 61 H 0.06 0.41 -0.10 -0.55 8.42 8.25 1jf3A1 LYS 61 HA 0.07 0.03 0.45 -0.75 4.32 4.12 1jf3A1 LYS 61 HB2 0.08 0.09 0.15 -0.04 1.87 2.15 1jf3A1 LYS 61 HB3 0.08 -0.03 0.04 -0.04 1.79 1.83 1jf3A1 LYS 61 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 1jf3A1 LYS 61 HG3 0.05 0.17 0.10 -0.04 1.46 1.74 1jf3A1 LYS 61 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1jf3A1 LYS 61 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1jf3A1 LYS 61 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1jf3A1 LYS 61 HE3 0.02 0.01 -0.06 -0.04 2.99 2.93 1jf3A1 VAL 62 H 0.11 0.58 -0.11 -0.55 8.24 8.27 1jf3A1 VAL 62 HA 0.14 0.04 0.48 -0.75 4.13 4.03 1jf3A1 VAL 62 HB 0.11 0.10 0.14 -0.04 2.12 2.44 1jf3A1 VAL 62 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.94 1jf3A1 VAL 62 HG23 0.18 0.03 -0.01 -0.04 0.95 1.11 1jf3A1 LEU 63 H 0.11 0.50 -0.11 -0.55 8.37 8.33 1jf3A1 LEU 63 HA 0.17 -0.03 0.42 -0.75 4.35 4.15 1jf3A1 LEU 63 HB2 0.13 0.21 0.15 -0.04 1.64 2.08 1jf3A1 LEU 63 HB3 0.26 0.06 -0.01 -0.04 1.64 1.91 1jf3A1 LEU 63 HG 0.09 0.04 0.01 -0.04 1.64 1.73 1jf3A1 LEU 63 HD13 0.25 -0.03 -0.02 -0.04 0.93 1.09 1jf3A1 LEU 63 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1jf3A1 ALA 64 H 0.12 0.48 -0.17 -0.55 8.40 8.29 1jf3A1 ALA 64 HA 0.19 0.06 0.47 -0.75 4.34 4.31 1jf3A1 ALA 64 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1jf3A1 GLN 65 H 0.07 0.46 -0.29 -0.55 8.47 8.17 1jf3A1 GLN 65 HA 0.01 0.01 0.50 -0.75 4.36 4.13 1jf3A1 GLN 65 HB2 0.07 0.11 0.15 -0.04 2.15 2.44 1jf3A1 GLN 65 HB3 0.07 0.16 0.15 -0.04 2.02 2.36 1jf3A1 GLN 65 HG2 0.07 0.01 -0.01 -0.04 2.40 2.43 1jf3A1 GLN 65 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.18 1jf3A1 GLN 65 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1jf3A1 GLN 65 HE22 0.07 0.05 0.01 -0.04 7.69 7.78 1jf3A1 ILE 66 H 0.01 0.46 -0.12 -0.55 8.25 8.05 1jf3A1 ILE 66 HA -0.08 -0.01 0.50 -0.75 4.18 3.84 1jf3A1 ILE 66 HB -0.03 0.15 0.15 -0.04 1.89 2.12 1jf3A1 ILE 66 HG12 0.11 -0.07 -0.01 -0.04 1.49 1.48 1jf3A1 ILE 66 HG13 0.08 0.12 0.02 -0.04 1.21 1.39 1jf3A1 ILE 66 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1jf3A1 ILE 66 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.90 1jf3A1 GLY 67 H -0.30 0.56 -0.19 -0.55 8.43 7.95 1jf3A1 GLY 67 HA2 -1.49 -0.04 0.35 -0.51 4.01 2.33 1jf3A1 GLY 67 HA3 -0.21 0.11 0.27 -0.51 4.01 3.66 1jf3A1 VAL 68 H -0.14 0.38 -0.27 -0.55 8.24 7.66 1jf3A1 VAL 68 HA -0.25 0.02 0.52 -0.75 4.13 3.67 1jf3A1 VAL 68 HB -0.08 0.17 0.16 -0.04 2.12 2.32 1jf3A1 VAL 68 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.69 1jf3A1 VAL 68 HG23 -0.03 0.05 0.04 -0.04 0.95 0.97 1jf3A1 ALA 69 H -0.17 0.58 -0.07 -0.55 8.40 8.20 1jf3A1 ALA 69 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 1jf3A1 ALA 69 HB3 -0.08 0.03 0.10 -0.04 1.41 1.41 1jf3A1 VAL 70 H -0.33 0.68 -0.17 -0.55 8.24 7.88 1jf3A1 VAL 70 HA -0.21 -0.04 0.40 -0.75 4.13 3.53 1jf3A1 VAL 70 HB -0.63 0.17 0.11 -0.04 2.12 1.72 1jf3A1 VAL 70 HG13 -0.14 -0.03 -0.13 -0.04 0.97 0.63 1jf3A1 VAL 70 HG23 -0.29 0.01 -0.06 -0.04 0.95 0.57 1jf3A1 SER 71 H -0.28 0.45 -0.27 -0.55 8.46 7.81 1jf3A1 SER 71 HA -0.06 0.02 0.43 -0.75 4.49 4.13 1jf3A1 SER 71 HB2 -0.06 -0.08 0.14 -0.04 3.95 3.91 1jf3A1 SER 71 HB3 -0.12 0.05 0.14 -0.04 3.93 3.96 1jf3A1 HIS 72 H -0.11 0.34 -0.67 -0.55 8.41 7.43 1jf3A1 HIS 72 HA -0.04 0.12 0.85 -0.75 4.63 4.81 1jf3A1 HIS 72 HB2 -0.05 0.12 0.05 -0.04 3.26 3.33 1jf3A1 HIS 72 HB3 -0.04 -0.13 0.12 -0.04 3.20 3.11 1jf3A1 HIS 72 HD2 -0.02 0.16 -0.32 -0.04 6.97 6.74 1jf3A1 HIS 72 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 1jf3A1 LEU 73 H -0.03 0.39 -0.13 -0.55 8.37 8.06 1jf3A1 LEU 73 HA -0.04 0.07 0.26 -0.75 4.35 3.88 1jf3A1 LEU 73 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 1jf3A1 LEU 73 HB3 -0.08 -0.09 -0.02 -0.04 1.64 1.42 1jf3A1 LEU 73 HG -0.13 0.14 0.13 -0.04 1.64 1.74 1jf3A1 LEU 73 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.69 1jf3A1 LEU 73 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 1jf3A1 GLY 74 H -0.01 0.16 -0.32 -0.55 8.43 7.72 1jf3A1 GLY 74 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1jf3A1 GLY 74 HA3 -0.01 0.04 0.22 -0.51 4.01 3.74 1jf3A1 ASP 75 H -0.01 0.52 -0.47 -0.55 8.40 7.89 1jf3A1 ASP 75 HA -0.03 0.09 0.76 -0.75 4.63 4.69 1jf3A1 ASP 75 HB2 -0.03 0.05 -0.03 -0.04 2.71 2.66 1jf3A1 ASP 75 HB3 -0.05 0.08 0.20 -0.04 2.70 2.88 1jf3A1 GLU 76 H -0.03 0.20 0.02 -0.55 8.60 8.24 1jf3A1 GLU 76 HA -0.03 0.15 0.36 -0.75 4.29 4.02 1jf3A1 GLU 76 HB2 -0.03 0.09 0.13 -0.04 2.09 2.23 1jf3A1 GLU 76 HB3 -0.03 -0.05 0.14 -0.04 1.99 2.01 1jf3A1 GLU 76 HG2 -0.04 -0.03 -0.18 -0.04 2.34 2.06 1jf3A1 GLU 76 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1jf3A1 GLY 77 H -0.03 0.11 -0.04 -0.55 8.43 7.93 1jf3A1 GLY 77 HA2 -0.03 0.09 0.37 -0.51 4.01 3.92 1jf3A1 GLY 77 HA3 -0.03 0.07 0.28 -0.51 4.01 3.82 1jf3A1 LYS 78 H -0.05 0.11 -0.38 -0.55 8.42 7.55 1jf3A1 LYS 78 HA -0.06 0.05 0.47 -0.75 4.32 4.03 1jf3A1 LYS 78 HB2 -0.10 -0.07 0.09 -0.04 1.87 1.75 1jf3A1 LYS 78 HB3 -0.10 0.24 0.16 -0.04 1.79 2.05 1jf3A1 LYS 78 HG2 -0.25 0.01 -0.18 -0.04 1.46 1.01 1jf3A1 LYS 78 HG3 -0.17 -0.03 0.03 -0.04 1.46 1.25 1jf3A1 LYS 78 HD2 -0.22 -0.04 0.02 -0.04 1.69 1.41 1jf3A1 LYS 78 HD3 -0.50 0.05 0.02 -0.04 1.68 1.21 1jf3A1 LYS 78 HE2 -0.80 0.01 -0.04 -0.04 2.99 2.12 1jf3A1 LYS 78 HE3 -0.25 -0.02 -0.01 -0.04 2.99 2.66 1jf3A1 MET 79 H -0.02 0.51 0.02 -0.55 8.47 8.43 1jf3A1 MET 79 HA 0.05 0.01 0.41 -0.75 4.52 4.23 1jf3A1 MET 79 HB2 0.03 0.17 -0.01 -0.04 2.15 2.29 1jf3A1 MET 79 HB3 -0.02 0.06 0.13 -0.04 2.03 2.15 1jf3A1 MET 79 HG2 -0.01 -0.07 0.04 -0.04 2.63 2.55 1jf3A1 MET 79 HG3 -0.03 0.03 -0.09 -0.04 2.56 2.43 1jf3A1 MET 79 HE3 -0.06 0.01 -0.15 -0.04 2.10 1.86 1jf3A1 VAL 80 H -0.03 0.65 -0.07 -0.55 8.24 8.23 1jf3A1 VAL 80 HA -0.05 0.02 0.41 -0.75 4.13 3.76 1jf3A1 VAL 80 HB -0.04 0.03 0.12 -0.04 2.12 2.19 1jf3A1 VAL 80 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1jf3A1 VAL 80 HG23 -0.05 0.03 0.01 -0.04 0.95 0.90 1jf3A1 ALA 81 H -0.03 0.52 -0.16 -0.55 8.40 8.19 1jf3A1 ALA 81 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1jf3A1 ALA 81 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 1jf3A1 GLU 82 H -0.01 0.53 -0.13 -0.55 8.60 8.44 1jf3A1 GLU 82 HA 0.01 0.04 0.55 -0.75 4.29 4.13 1jf3A1 GLU 82 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 1jf3A1 GLU 82 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 1jf3A1 GLU 82 HG2 0.03 0.20 0.20 -0.04 2.34 2.73 1jf3A1 GLU 82 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.20 1jf3A1 MET 83 H -0.02 0.55 -0.10 -0.55 8.47 8.36 1jf3A1 MET 83 HA -0.02 0.01 0.54 -0.75 4.52 4.30 1jf3A1 MET 83 HB2 -0.06 0.09 0.09 -0.04 2.15 2.23 1jf3A1 MET 83 HB3 -0.08 -0.04 0.00 -0.04 2.03 1.87 1jf3A1 MET 83 HG2 -0.03 0.18 0.08 -0.04 2.63 2.83 1jf3A1 MET 83 HG3 -0.06 -0.05 0.07 -0.04 2.56 2.48 1jf3A1 MET 83 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 1jf3A1 LYS 84 H -0.04 0.57 -0.19 -0.55 8.42 8.21 1jf3A1 LYS 84 HA -0.07 0.15 0.59 -0.75 4.32 4.24 1jf3A1 LYS 84 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1jf3A1 LYS 84 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 1jf3A1 LYS 84 HG2 -0.06 -0.01 0.00 -0.04 1.46 1.35 1jf3A1 LYS 84 HG3 -0.06 0.08 0.02 -0.04 1.46 1.46 1jf3A1 LYS 84 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1jf3A1 LYS 84 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.54 1jf3A1 LYS 84 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.82 1jf3A1 LYS 84 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 1jf3A1 ALA 85 H -0.02 0.43 -0.17 -0.55 8.40 8.10 1jf3A1 ALA 85 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1jf3A1 ALA 85 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 1jf3A1 VAL 86 H 0.01 0.41 -0.18 -0.55 8.24 7.93 1jf3A1 VAL 86 HA 0.11 0.00 0.44 -0.75 4.13 3.93 1jf3A1 VAL 86 HB 0.00 0.16 0.17 -0.04 2.12 2.42 1jf3A1 VAL 86 HG13 0.15 -0.02 -0.07 -0.04 0.97 0.99 1jf3A1 VAL 86 HG23 0.06 0.06 0.06 -0.04 0.95 1.09 1jf3A1 GLY 87 H -0.04 0.42 -0.31 -0.55 8.43 7.96 1jf3A1 GLY 87 HA2 -0.15 -0.08 0.30 -0.51 4.01 3.57 1jf3A1 GLY 87 HA3 -0.10 0.21 0.42 -0.51 4.01 4.03 1jf3A1 VAL 88 H -0.03 0.52 -0.07 -0.55 8.24 8.11 1jf3A1 VAL 88 HA -0.04 0.21 0.37 -0.75 4.13 3.91 1jf3A1 VAL 88 HB -0.03 0.06 0.14 -0.04 2.12 2.26 1jf3A1 VAL 88 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.82 1jf3A1 VAL 88 HG23 -0.03 0.06 0.05 -0.04 0.95 0.99 1jf3A1 ARG 89 H -0.03 0.41 -0.23 -0.55 8.46 8.06 1jf3A1 ARG 89 HA -0.20 0.01 0.42 -0.75 4.34 3.82 1jf3A1 ARG 89 HB2 -0.04 0.21 0.15 -0.04 1.90 2.17 1jf3A1 ARG 89 HB3 -0.25 -0.10 0.05 -0.04 1.80 1.46 1jf3A1 ARG 89 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1jf3A1 ARG 89 HG3 -0.00 0.30 0.12 -0.04 1.67 2.05 1jf3A1 ARG 89 HD2 0.08 -0.05 0.01 -0.04 3.22 3.22 1jf3A1 ARG 89 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1jf3A1 HIS 90 H 0.06 0.35 -0.30 -0.55 8.41 7.98 1jf3A1 HIS 90 HA -0.70 -0.06 0.45 -0.75 4.63 3.57 1jf3A1 HIS 90 HB2 -0.04 0.27 0.07 -0.04 3.26 3.52 1jf3A1 HIS 90 HB3 0.02 -0.08 0.01 -0.04 3.20 3.12 1jf3A1 HIS 90 HD2 0.19 -0.05 -0.05 -0.04 6.97 7.01 1jf3A1 HIS 90 HE1 0.24 -0.05 -0.07 -0.04 7.75 7.83 1jf3A1 LYS 91 H -0.11 0.45 -0.42 -0.55 8.42 7.79 1jf3A1 LYS 91 HA -0.03 0.05 0.54 -0.75 4.32 4.13 1jf3A1 LYS 91 HB2 -0.08 0.05 0.15 -0.04 1.87 1.95 1jf3A1 LYS 91 HB3 -0.05 -0.07 0.09 -0.04 1.79 1.72 1jf3A1 LYS 91 HG2 -0.03 0.08 0.16 -0.04 1.46 1.64 1jf3A1 LYS 91 HG3 -0.04 0.04 0.19 -0.04 1.46 1.61 1jf3A1 LYS 91 HD2 -0.04 0.00 0.13 -0.04 1.69 1.73 1jf3A1 LYS 91 HD3 -0.03 -0.11 0.06 -0.04 1.68 1.56 1jf3A1 LYS 91 HE2 -0.03 0.11 0.09 -0.04 2.99 3.12 1jf3A1 LYS 91 HE3 -0.03 -0.16 0.03 -0.04 2.99 2.79 1jf3A1 GLY 92 H -0.24 0.41 -0.20 -0.55 8.43 7.85 1jf3A1 GLY 92 HA2 -0.04 0.15 0.60 -0.51 4.01 4.20 1jf3A1 GLY 92 HA3 -0.05 -0.06 0.30 -0.51 4.01 3.69 1jf3A1 TYR 93 H -0.06 0.32 -0.29 -0.55 8.29 7.71 1jf3A1 TYR 93 HA -0.08 0.13 0.72 -0.75 4.56 4.58 1jf3A1 TYR 93 HB2 -0.17 0.09 0.09 -0.04 3.06 3.02 1jf3A1 TYR 93 HB3 -0.16 -0.12 0.06 -0.04 2.98 2.73 1jf3A1 TYR 93 HD2 -0.56 0.03 -0.21 -0.04 7.15 6.37 1jf3A1 TYR 93 HE2 -0.18 -0.02 -0.08 -0.04 6.85 6.54 1jf3A1 GLY 94 H -0.02 0.02 0.16 -0.55 8.43 8.04 1jf3A1 GLY 94 HA2 -0.08 -0.11 0.26 -0.51 4.01 3.57 1jf3A1 GLY 94 HA3 -0.08 0.30 0.53 -0.51 4.01 4.24 1jf3A1 ASN 95 H -0.05 0.48 0.30 -0.55 8.53 8.72 1jf3A1 ASN 95 HA -0.02 0.10 0.58 -0.75 4.76 4.68 1jf3A1 ASN 95 HB2 0.06 -0.05 0.14 -0.04 2.88 2.99 1jf3A1 ASN 95 HB3 0.01 0.35 0.17 -0.04 2.79 3.27 1jf3A1 ASN 95 HD21 0.15 0.02 -0.06 -0.04 7.03 7.10 1jf3A1 ASN 95 HD22 0.11 0.00 -0.06 -0.04 7.74 7.75 1jf3A1 LYS 96 H -0.05 0.44 -0.34 -0.55 8.42 7.91 1jf3A1 LYS 96 HA -0.08 0.21 0.23 -0.75 4.32 3.92 1jf3A1 LYS 96 HB2 -0.29 0.08 0.01 -0.04 1.87 1.62 1jf3A1 LYS 96 HB3 -0.19 0.03 0.24 -0.04 1.79 1.83 1jf3A1 LYS 96 HG2 -0.05 -0.00 -0.23 -0.04 1.46 1.14 1jf3A1 LYS 96 HG3 -0.06 0.05 -0.46 -0.04 1.46 0.95 1jf3A1 LYS 96 HD2 -0.07 -0.06 -0.08 -0.04 1.69 1.44 1jf3A1 LYS 96 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.55 1jf3A1 LYS 96 HE2 -0.00 0.19 0.01 -0.04 2.99 3.14 1jf3A1 LYS 96 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 1jf3A1 HIS 97 H -0.01 0.00 -0.46 -0.55 8.41 7.40 1jf3A1 HIS 97 HA 0.02 0.24 0.72 -0.75 4.63 4.86 1jf3A1 HIS 97 HB2 0.05 -0.04 -0.01 -0.04 3.26 3.22 1jf3A1 HIS 97 HB3 0.04 -0.08 0.11 -0.04 3.20 3.23 1jf3A1 HIS 97 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.89 1jf3A1 HIS 97 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 1jf3A1 ILE 98 H 0.07 0.26 -0.15 -0.55 8.25 7.88 1jf3A1 ILE 98 HA 0.22 -0.03 0.54 -0.75 4.18 4.16 1jf3A1 ILE 98 HB 0.13 0.12 0.03 -0.04 1.89 2.13 1jf3A1 ILE 98 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 1jf3A1 ILE 98 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1jf3A1 ILE 98 HG23 0.19 -0.03 -0.16 -0.04 0.93 0.89 1jf3A1 ILE 98 HD13 0.15 0.05 -0.06 -0.04 0.88 0.98 1jf3A1 LYS 99 H -0.23 0.10 0.18 -0.55 8.42 7.92 1jf3A1 LYS 99 HA -0.09 0.30 0.96 -0.75 4.32 4.75 1jf3A1 LYS 99 HB2 -1.24 -0.03 0.09 -0.04 1.87 0.65 1jf3A1 LYS 99 HB3 -0.36 -0.15 0.04 -0.04 1.79 1.28 1jf3A1 LYS 99 HG2 -0.09 0.08 -0.09 -0.04 1.46 1.31 1jf3A1 LYS 99 HG3 -0.09 0.24 -0.34 -0.04 1.46 1.23 1jf3A1 LYS 99 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.47 1jf3A1 LYS 99 HD3 -0.12 -0.06 -0.01 -0.04 1.68 1.45 1jf3A1 LYS 99 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 1jf3A1 LYS 99 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1jf3A1 ALA 100 H -0.05 0.26 0.12 -0.55 8.40 8.18 1jf3A1 ALA 100 HA 0.14 0.10 0.35 -0.75 4.34 4.17 1jf3A1 ALA 100 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1jf3A1 GLU 101 H -0.12 0.11 -0.22 -0.55 8.60 7.81 1jf3A1 GLU 101 HA 0.05 0.07 0.26 -0.75 4.29 3.91 1jf3A1 GLU 101 HB2 -0.11 0.03 -0.04 -0.04 2.09 1.93 1jf3A1 GLU 101 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 1jf3A1 GLU 101 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 1jf3A1 GLU 101 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 1jf3A1 TYR 102 H -0.11 0.42 -0.36 -0.55 8.29 7.68 1jf3A1 TYR 102 HA 0.06 0.07 0.39 -0.75 4.56 4.32 1jf3A1 TYR 102 HB2 -0.20 0.15 0.06 -0.04 3.06 3.02 1jf3A1 TYR 102 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.94 1jf3A1 TYR 102 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.07 1jf3A1 TYR 102 HE2 0.00 0.12 0.05 -0.04 6.85 6.98 1jf3A1 PHE 103 H 0.40 0.42 -0.21 -0.55 8.34 8.41 1jf3A1 PHE 103 HA 0.10 0.02 0.36 -0.75 4.62 4.35 1jf3A1 PHE 103 HB2 0.04 0.16 0.08 -0.04 3.15 3.39 1jf3A1 PHE 103 HB3 0.08 -0.05 -0.01 -0.04 3.06 3.04 1jf3A1 PHE 103 HD2 0.02 0.05 0.02 -0.04 7.28 7.33 1jf3A1 PHE 103 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.13 1jf3A1 PHE 103 HZ -0.06 0.04 -0.13 -0.04 7.32 7.12 1jf3A1 GLU 104 H 0.21 0.27 -0.22 -0.55 8.60 8.31 1jf3A1 GLU 104 HA 0.20 0.03 0.46 -0.75 4.29 4.22 1jf3A1 GLU 104 HB2 0.12 -0.01 0.08 -0.04 2.09 2.24 1jf3A1 GLU 104 HB3 0.12 0.20 0.16 -0.04 1.99 2.43 1jf3A1 GLU 104 HG2 0.08 0.01 0.00 -0.04 2.34 2.39 1jf3A1 GLU 104 HG3 0.08 0.01 -0.13 -0.04 2.34 2.26 1jf3A1 PRO 105 HA 0.04 0.01 0.52 -0.51 4.44 4.51 1jf3A1 PRO 105 HB2 0.10 0.04 -0.01 -0.04 2.28 2.37 1jf3A1 PRO 105 HB3 0.08 0.02 0.09 -0.04 2.02 2.16 1jf3A1 PRO 105 HG2 0.16 0.19 0.09 -0.04 2.03 2.42 1jf3A1 PRO 105 HG3 0.06 0.02 0.06 -0.04 2.03 2.12 1jf3A1 PRO 105 HD2 0.13 0.17 0.01 -0.04 3.68 3.94 1jf3A1 PRO 105 HD3 0.10 0.09 0.12 -0.04 3.65 3.91 1jf3A1 LEU 106 H -0.24 0.38 -0.34 -0.55 8.37 7.62 1jf3A1 LEU 106 HA -0.95 0.02 0.45 -0.75 4.35 3.12 1jf3A1 LEU 106 HB2 -0.84 0.07 0.07 -0.04 1.64 0.89 1jf3A1 LEU 106 HB3 -0.18 0.13 0.12 -0.04 1.64 1.67 1jf3A1 LEU 106 HG -0.14 -0.03 -0.23 -0.04 1.64 1.19 1jf3A1 LEU 106 HD13 -0.35 -0.02 -0.04 -0.04 0.93 0.48 1jf3A1 LEU 106 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.75 1jf3A1 GLY 107 H -0.15 0.58 -0.12 -0.55 8.43 8.19 1jf3A1 GLY 107 HA2 -1.17 -0.03 0.40 -0.51 4.01 2.71 1jf3A1 GLY 107 HA3 -0.71 0.12 0.32 -0.51 4.01 3.23 1jf3A1 ALA 108 H -0.12 0.34 -0.27 -0.55 8.40 7.80 1jf3A1 ALA 108 HA -0.06 0.01 0.45 -0.75 4.34 3.99 1jf3A1 ALA 108 HB3 0.01 0.05 0.09 -0.04 1.41 1.53 1jf3A1 SER 109 H -0.10 0.44 -0.13 -0.55 8.46 8.12 1jf3A1 SER 109 HA -0.02 0.02 0.45 -0.75 4.49 4.19 1jf3A1 SER 109 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1jf3A1 SER 109 HB3 0.09 0.01 0.08 -0.04 3.93 4.07 1jf3A1 LEU 110 H -0.20 0.54 -0.17 -0.55 8.37 7.99 1jf3A1 LEU 110 HA -0.11 0.00 0.46 -0.75 4.35 3.95 1jf3A1 LEU 110 HB2 -0.20 0.06 0.07 -0.04 1.64 1.53 1jf3A1 LEU 110 HB3 -0.32 0.14 0.14 -0.04 1.64 1.56 1jf3A1 LEU 110 HG -0.20 -0.04 -0.22 -0.04 1.64 1.14 1jf3A1 LEU 110 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1jf3A1 LEU 110 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1jf3A1 LEU 111 H -0.16 0.55 -0.10 -0.55 8.37 8.12 1jf3A1 LEU 111 HA -0.17 -0.01 0.42 -0.75 4.35 3.84 1jf3A1 LEU 111 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1jf3A1 LEU 111 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 1jf3A1 LEU 111 HG -0.09 0.28 0.06 -0.04 1.64 1.85 1jf3A1 LEU 111 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1jf3A1 LEU 111 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 1jf3A1 SER 112 H -0.06 0.44 -0.25 -0.55 8.46 8.04 1jf3A1 SER 112 HA -0.01 0.02 0.49 -0.75 4.49 4.24 1jf3A1 SER 112 HB2 -0.01 0.08 0.12 -0.04 3.95 4.09 1jf3A1 SER 112 HB3 -0.03 0.14 0.17 -0.04 3.93 4.16 1jf3A1 ALA 113 H -0.06 0.57 -0.10 -0.55 8.40 8.26 1jf3A1 ALA 113 HA -0.04 0.00 0.41 -0.75 4.34 3.96 1jf3A1 ALA 113 HB3 -0.06 0.03 0.15 -0.04 1.41 1.49 1jf3A1 MET 114 H -0.11 0.54 -0.13 -0.55 8.47 8.22 1jf3A1 MET 114 HA -0.11 0.00 0.43 -0.75 4.52 4.09 1jf3A1 MET 114 HB2 -0.21 0.13 0.16 -0.04 2.15 2.19 1jf3A1 MET 114 HB3 -0.25 -0.06 -0.03 -0.04 2.03 1.64 1jf3A1 MET 114 HG2 -0.29 -0.06 0.01 -0.04 2.63 2.25 1jf3A1 MET 114 HG3 -0.23 0.21 0.07 -0.04 2.56 2.56 1jf3A1 MET 114 HE3 -0.80 -0.01 -0.08 -0.04 2.10 1.17 1jf3A1 GLU 115 H -0.05 0.58 -0.14 -0.55 8.60 8.44 1jf3A1 GLU 115 HA -0.02 -0.04 0.43 -0.75 4.29 3.90 1jf3A1 GLU 115 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 1jf3A1 GLU 115 HB3 0.00 0.13 0.18 -0.04 1.99 2.26 1jf3A1 GLU 115 HG2 0.00 -0.03 -0.17 -0.04 2.34 2.10 1jf3A1 GLU 115 HG3 -0.00 0.10 0.09 -0.04 2.34 2.48 1jf3A1 HIS 116 H 0.07 0.50 -0.24 -0.55 8.41 8.20 1jf3A1 HIS 116 HA -0.03 -0.02 0.41 -0.75 4.63 4.24 1jf3A1 HIS 116 HB2 -0.03 0.05 0.12 -0.04 3.26 3.36 1jf3A1 HIS 116 HB3 -0.04 0.17 0.17 -0.04 3.20 3.45 1jf3A1 HIS 116 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1jf3A1 HIS 116 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 1jf3A1 ARG 117 H 0.02 0.39 -0.19 -0.55 8.46 8.12 1jf3A1 ARG 117 HA -0.06 0.05 0.59 -0.75 4.34 4.17 1jf3A1 ARG 117 HB2 -0.01 -0.08 0.09 -0.04 1.90 1.85 1jf3A1 ARG 117 HB3 -0.06 0.08 0.19 -0.04 1.80 1.97 1jf3A1 ARG 117 HG2 -0.08 0.06 -0.24 -0.04 1.67 1.37 1jf3A1 ARG 117 HG3 -0.06 -0.07 0.04 -0.04 1.67 1.55 1jf3A1 ARG 117 HD2 -0.11 0.09 0.09 -0.04 3.22 3.25 1jf3A1 ARG 117 HD3 -0.11 0.04 -0.01 -0.04 3.22 3.11 1jf3A1 ILE 118 H -0.05 0.60 0.07 -0.55 8.25 8.32 1jf3A1 ILE 118 HA -0.05 0.24 0.81 -0.75 4.18 4.43 1jf3A1 ILE 118 HB -0.02 -0.12 0.06 -0.04 1.89 1.77 1jf3A1 ILE 118 HG12 -0.04 0.27 -0.10 -0.04 1.49 1.57 1jf3A1 ILE 118 HG13 -0.01 -0.08 -0.29 -0.04 1.21 0.78 1jf3A1 ILE 118 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.60 1jf3A1 ILE 118 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.65 1jf3A1 GLY 119 H -0.05 0.62 -0.16 -0.55 8.43 8.29 1jf3A1 GLY 119 HA2 -0.04 0.15 0.32 -0.51 4.01 3.93 1jf3A1 GLY 119 HA3 -0.04 -0.06 0.38 -0.51 4.01 3.78 1jf3A1 GLY 120 H -0.01 0.16 0.22 -0.55 8.43 8.25 1jf3A1 GLY 120 HA2 0.00 0.08 0.29 -0.51 4.01 3.87 1jf3A1 GLY 120 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 1jf3A1 LYS 121 H 0.00 0.40 -0.19 -0.55 8.42 8.09 1jf3A1 LYS 121 HA 0.03 0.02 0.45 -0.75 4.32 4.06 1jf3A1 LYS 121 HB2 0.01 0.14 0.00 -0.04 1.87 1.99 1jf3A1 LYS 121 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 1jf3A1 LYS 121 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1jf3A1 LYS 121 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1jf3A1 LYS 121 HD2 -0.00 0.09 0.06 -0.04 1.69 1.80 1jf3A1 LYS 121 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1jf3A1 LYS 121 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1jf3A1 LYS 121 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1jf3A1 MET 122 H 0.02 0.39 -0.59 -0.55 8.47 7.74 1jf3A1 MET 122 HA 0.08 -0.00 0.55 -0.75 4.52 4.39 1jf3A1 MET 122 HB2 0.00 -0.04 -0.08 -0.04 2.15 1.99 1jf3A1 MET 122 HB3 0.01 0.16 0.17 -0.04 2.03 2.33 1jf3A1 MET 122 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.59 1jf3A1 MET 122 HG3 0.04 -0.00 -0.06 -0.04 2.56 2.50 1jf3A1 MET 122 HE3 -0.07 -0.00 -0.08 -0.04 2.10 1.91 1jf3A1 ASN 123 H 0.06 0.32 -0.29 -0.55 8.53 8.08 1jf3A1 ASN 123 HA 0.03 0.23 0.62 -0.75 4.76 4.89 1jf3A1 ASN 123 HB2 0.03 -0.16 0.21 -0.04 2.88 2.92 1jf3A1 ASN 123 HB3 0.03 0.30 0.10 -0.04 2.79 3.17 1jf3A1 ASN 123 HD21 0.04 -0.01 0.05 -0.04 7.03 7.06 1jf3A1 ASN 123 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 1jf3A1 ALA 124 H 0.03 0.19 0.15 -0.55 8.40 8.23 1jf3A1 ALA 124 HA 0.04 0.15 0.41 -0.75 4.34 4.19 1jf3A1 ALA 124 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1jf3A1 ALA 125 H 0.04 0.13 -0.04 -0.55 8.40 7.98 1jf3A1 ALA 125 HA 0.04 0.10 0.43 -0.75 4.34 4.16 1jf3A1 ALA 125 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1jf3A1 ALA 126 H 0.08 0.09 -0.28 -0.55 8.40 7.74 1jf3A1 ALA 126 HA 0.15 0.04 0.43 -0.75 4.34 4.20 1jf3A1 ALA 126 HB3 0.18 0.06 0.10 -0.04 1.41 1.71 1jf3A1 LYS 127 H 0.11 0.52 -0.25 -0.55 8.42 8.25 1jf3A1 LYS 127 HA 0.19 0.04 0.36 -0.75 4.32 4.16 1jf3A1 LYS 127 HB2 0.07 0.10 0.13 -0.04 1.87 2.13 1jf3A1 LYS 127 HB3 0.08 -0.04 -0.03 -0.04 1.79 1.76 1jf3A1 LYS 127 HG2 0.05 -0.04 -0.04 -0.04 1.46 1.40 1jf3A1 LYS 127 HG3 0.07 0.11 -0.12 -0.04 1.46 1.48 1jf3A1 LYS 127 HD2 0.04 -0.06 -0.13 -0.04 1.69 1.50 1jf3A1 LYS 127 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 1jf3A1 LYS 127 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1jf3A1 LYS 127 HE3 0.03 0.34 -0.06 -0.04 2.99 3.26 1jf3A1 ASP 128 H 0.09 0.47 -0.11 -0.55 8.40 8.30 1jf3A1 ASP 128 HA 0.08 0.06 0.49 -0.75 4.63 4.50 1jf3A1 ASP 128 HB2 0.05 0.05 0.11 -0.04 2.71 2.88 1jf3A1 ASP 128 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 1jf3A1 ALA 129 H 0.07 0.56 -0.12 -0.55 8.40 8.36 1jf3A1 ALA 129 HA -0.02 -0.00 0.48 -0.75 4.34 4.04 1jf3A1 ALA 129 HB3 -0.07 0.04 0.15 -0.04 1.41 1.48 1jf3A1 TRP 130 H 0.26 0.60 -0.16 -0.55 7.97 8.12 1jf3A1 TRP 130 HA 0.07 -0.00 0.53 -0.75 4.62 4.46 1jf3A1 TRP 130 HB2 0.05 0.24 0.16 -0.04 3.23 3.64 1jf3A1 TRP 130 HB3 0.07 -0.02 -0.03 -0.04 3.23 3.21 1jf3A1 TRP 130 HD1 0.07 0.08 -0.05 -0.04 7.22 7.28 1jf3A1 TRP 130 HE1 0.13 -0.01 -0.07 -0.04 10.20 10.21 1jf3A1 TRP 130 HE3 0.11 -0.08 0.03 -0.04 7.59 7.61 1jf3A1 TRP 130 HZ2 0.39 0.03 -0.05 -0.04 7.44 7.78 1jf3A1 TRP 130 HZ3 0.04 -0.00 -0.08 -0.04 7.13 7.05 1jf3A1 TRP 130 HH2 0.04 0.02 -0.10 -0.04 7.19 7.12 1jf3A1 ALA 131 H 0.21 0.61 -0.11 -0.55 8.40 8.56 1jf3A1 ALA 131 HA 0.21 0.02 0.45 -0.75 4.34 4.26 1jf3A1 ALA 131 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 1jf3A1 ALA 132 H 0.09 0.42 -0.31 -0.55 8.40 8.06 1jf3A1 ALA 132 HA 0.05 0.05 0.43 -0.75 4.34 4.11 1jf3A1 ALA 132 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1jf3A1 ALA 133 H 0.02 0.56 -0.03 -0.55 8.40 8.40 1jf3A1 ALA 133 HA -0.06 0.02 0.39 -0.75 4.34 3.94 1jf3A1 ALA 133 HB3 -0.18 0.01 0.09 -0.04 1.41 1.28 1jf3A1 TYR 134 H 0.35 0.80 -0.06 -0.55 8.29 8.82 1jf3A1 TYR 134 HA 0.13 -0.04 0.38 -0.75 4.56 4.28 1jf3A1 TYR 134 HB2 0.22 0.02 0.10 -0.04 3.06 3.36 1jf3A1 TYR 134 HB3 0.13 0.10 0.12 -0.04 2.98 3.30 1jf3A1 TYR 134 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 1jf3A1 TYR 134 HE2 0.10 0.06 -0.06 -0.04 6.85 6.91 1jf3A1 GLY 135 H 0.13 0.53 -0.29 -0.55 8.43 8.26 1jf3A1 GLY 135 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.82 1jf3A1 GLY 135 HA3 0.02 0.11 0.31 -0.51 4.01 3.93 1jf3A1 ASP 136 H -0.04 0.45 -0.20 -0.55 8.40 8.06 1jf3A1 ASP 136 HA -0.08 0.07 0.58 -0.75 4.63 4.44 1jf3A1 ASP 136 HB2 -0.06 0.09 0.12 -0.04 2.71 2.82 1jf3A1 ASP 136 HB3 -0.06 -0.06 -0.04 -0.04 2.70 2.49 1jf3A1 ILE 137 H -0.11 0.54 -0.02 -0.55 8.25 8.12 1jf3A1 ILE 137 HA -0.10 0.04 0.42 -0.75 4.18 3.79 1jf3A1 ILE 137 HB -0.09 0.04 0.15 -0.04 1.89 1.94 1jf3A1 ILE 137 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.35 1jf3A1 ILE 137 HG13 -0.05 0.05 0.02 -0.04 1.21 1.18 1jf3A1 ILE 137 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1jf3A1 ILE 137 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1jf3A1 SER 138 H -0.41 0.65 0.00 -0.55 8.46 8.16 1jf3A1 SER 138 HA -0.33 0.03 0.44 -0.75 4.49 3.88 1jf3A1 SER 138 HB2 -0.38 -0.07 0.03 -0.04 3.95 3.49 1jf3A1 SER 138 HB3 -0.82 -0.02 0.08 -0.04 3.93 3.13 1jf3A1 GLY 139 H -0.23 0.42 -0.35 -0.55 8.43 7.73 1jf3A1 GLY 139 HA2 -0.20 -0.03 0.39 -0.51 4.01 3.66 1jf3A1 GLY 139 HA3 -0.14 0.15 0.33 -0.51 4.01 3.84 1jf3A1 ALA 140 H -0.15 0.52 -0.28 -0.55 8.40 7.94 1jf3A1 ALA 140 HA -0.11 0.00 0.40 -0.75 4.34 3.88 1jf3A1 ALA 140 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 1jf3A1 LEU 141 H -0.21 0.40 -0.19 -0.55 8.37 7.82 1jf3A1 LEU 141 HA -0.15 0.25 0.49 -0.75 4.35 4.18 1jf3A1 LEU 141 HB2 -0.18 0.06 0.14 -0.04 1.64 1.62 1jf3A1 LEU 141 HB3 -0.40 0.04 0.13 -0.04 1.64 1.38 1jf3A1 LEU 141 HG -0.23 -0.01 -0.04 -0.04 1.64 1.32 1jf3A1 LEU 141 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1jf3A1 LEU 141 HD23 -0.40 -0.02 -0.19 -0.04 0.89 0.24 1jf3A1 ILE 142 H -0.41 0.67 -0.08 -0.55 8.25 7.88 1jf3A1 ILE 142 HA -0.29 -0.01 0.34 -0.75 4.18 3.47 1jf3A1 ILE 142 HB -0.28 0.20 0.16 -0.04 1.89 1.93 1jf3A1 ILE 142 HG12 -0.63 -0.09 0.01 -0.04 1.49 0.73 1jf3A1 ILE 142 HG13 -1.01 0.11 0.08 -0.04 1.21 0.34 1jf3A1 ILE 142 HG23 -0.15 -0.03 -0.09 -0.04 0.93 0.62 1jf3A1 ILE 142 HD13 -0.33 -0.03 -0.05 -0.04 0.88 0.43 1jf3A1 SER 143 H -0.15 0.41 -0.31 -0.55 8.46 7.86 1jf3A1 SER 143 HA -0.08 0.01 0.33 -0.75 4.49 3.99 1jf3A1 SER 143 HB2 -0.07 -0.06 0.04 -0.04 3.95 3.82 1jf3A1 SER 143 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 1jf3A1 GLY 144 H -0.11 0.42 -0.20 -0.55 8.43 7.99 1jf3A1 GLY 144 HA2 -0.05 -0.03 0.53 -0.51 4.01 3.94 1jf3A1 GLY 144 HA3 -0.07 0.16 0.43 -0.51 4.01 4.02 1jf3A1 LEU 145 H -0.10 0.47 -0.11 -0.55 8.37 8.08 1jf3A1 LEU 145 HA -0.03 0.17 0.29 -0.75 4.35 4.02 1jf3A1 LEU 145 HB2 -0.09 0.01 0.06 -0.04 1.64 1.57 1jf3A1 LEU 145 HB3 -0.06 0.04 0.03 -0.04 1.64 1.61 1jf3A1 LEU 145 HG 0.07 -0.08 -0.11 -0.04 1.64 1.48 1jf3A1 LEU 145 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.71 1jf3A1 LEU 145 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1jf3A1 GLN 146 H -0.06 0.42 -0.24 -0.55 8.47 8.04 1jf3A1 GLN 146 HA -0.03 0.14 0.69 -0.75 4.36 4.41 1jf3A1 GLN 146 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 1jf3A1 GLN 146 HB3 -0.04 -0.08 0.14 -0.04 2.02 2.00 1jf3A1 GLN 146 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.28 1jf3A1 GLN 146 HG3 -0.06 0.12 -0.01 -0.04 2.39 2.40 1jf3A1 GLN 146 HE21 -0.05 -0.06 -0.00 -0.04 6.97 6.82 1jf3A1 GLN 146 HE22 -0.04 -0.06 0.02 -0.04 7.69 7.56 1jf3A1 SER 147 H -0.04 0.32 -0.56 -0.55 8.46 7.63 1jf3A1 SER 147 HA -0.03 0.02 0.23 -0.75 4.49 3.96 1jf3A1 SER 147 HB2 -0.03 -0.13 0.08 -0.04 3.95 3.84 1jf3A1 SER 147 HB3 -0.04 0.19 0.17 -0.04 3.93 4.20