============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 1 0.840 -18.317 65.073 -13.013 -99.200 -91.000 HIS 12 0.900 -1.426 82.899 -18.667 -99.200 -91.000 TRP 15 1.040 9.894 82.990 -16.763 -99.200 -91.000 TRP6 15 1.020 11.781 83.685 -18.012 -99.200 -91.000 PHE 34 1.000 -16.888 68.775 -18.238 -99.200 -91.000 PHE 50 1.000 9.382 80.554 -5.147 -99.200 -91.000 TYR 54 0.840 1.141 86.151 -1.318 -99.200 -91.000 PHE 59 1.000 -7.600 85.202 -10.596 -99.200 -91.000 HIS 86 0.900 14.861 78.462 -11.718 -99.200 -91.000 PHE 87 1.000 12.638 70.336 -13.934 -99.200 -91.000 TYR 89 0.840 17.079 72.354 -4.924 -99.200 -91.000 HIS 96 0.900 5.996 68.925 -1.397 -99.200 -91.000 PHE 103 1.000 -6.080 69.673 1.981 -99.200 -91.000 PHE 111 1.000 1.311 70.119 -10.416 -99.200 -91.000 HIS 134 0.900 -4.016 63.516 -22.845 -99.200 -91.000 HIS 136 0.900 -0.953 65.933 -19.892 -99.200 -91.000 TRP 140 1.040 -4.019 70.033 -16.037 -99.200 -91.000 TRP6 140 1.020 -2.331 71.296 -17.105 -99.200 -91.000 PHE 151 1.000 -16.040 64.712 -3.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jfbM1 TYR 13 HA 0.03 -0.10 0.19 -0.75 4.56 3.93 2jfbM1 TYR 13 HB2 -0.09 -0.03 -0.10 -0.04 3.06 2.81 2jfbM1 TYR 13 HB3 -0.06 0.07 -0.17 -0.04 2.98 2.78 2jfbM1 TYR 13 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 2jfbM1 TYR 13 HE2 -0.04 -0.00 0.02 -0.04 6.85 6.78 2jfbM1 ASP 14 H 0.12 0.10 0.08 -0.55 8.40 8.15 2jfbM1 ASP 14 HA 0.14 0.27 0.91 -0.75 4.63 5.20 2jfbM1 ASP 14 HB2 0.05 0.02 0.06 -0.04 2.71 2.80 2jfbM1 ASP 14 HB3 0.05 -0.01 0.16 -0.04 2.70 2.86 2jfbM1 GLY 15 H 0.14 0.76 0.27 -0.55 8.43 9.05 2jfbM1 GLY 15 HA2 0.04 0.19 0.75 -0.51 4.01 4.47 2jfbM1 GLY 15 HA3 0.07 0.04 0.21 -0.51 4.01 3.82 2jfbM1 SER 16 H 0.06 0.12 -0.10 -0.55 8.46 7.99 2jfbM1 SER 16 HA 0.04 0.30 0.18 -0.75 4.49 4.25 2jfbM1 SER 16 HB2 0.03 -0.00 0.11 -0.04 3.95 4.04 2jfbM1 SER 16 HB3 0.04 0.03 0.14 -0.04 3.93 4.09 2jfbM1 LYS 17 H 0.03 0.06 -0.54 -0.55 8.42 7.41 2jfbM1 LYS 17 HA 0.01 0.20 0.82 -0.75 4.32 4.59 2jfbM1 LYS 17 HB2 0.02 0.01 -0.01 -0.04 1.87 1.84 2jfbM1 LYS 17 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 2jfbM1 LYS 17 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 2jfbM1 LYS 17 HG3 0.02 -0.07 -0.29 -0.04 1.46 1.07 2jfbM1 LYS 17 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2jfbM1 LYS 17 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 2jfbM1 LYS 17 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2jfbM1 LYS 17 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2jfbM1 LEU 18 H 0.02 0.46 -0.24 -0.55 8.37 8.05 2jfbM1 LEU 18 HA -0.00 0.18 0.84 -0.75 4.35 4.61 2jfbM1 LEU 18 HB2 0.01 0.10 0.06 -0.04 1.64 1.77 2jfbM1 LEU 18 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2jfbM1 LEU 18 HG 0.01 -0.13 -0.09 -0.04 1.64 1.39 2jfbM1 LEU 18 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.82 2jfbM1 LEU 18 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2jfbM1 ARG 19 H -0.02 0.15 0.18 -0.55 8.46 8.23 2jfbM1 ARG 19 HA 0.00 0.31 0.98 -0.75 4.34 4.88 2jfbM1 ARG 19 HB2 -0.01 -0.01 0.00 -0.04 1.90 1.83 2jfbM1 ARG 19 HB3 -0.04 0.08 0.27 -0.04 1.80 2.08 2jfbM1 ARG 19 HG2 -0.04 -0.09 -0.24 -0.04 1.67 1.26 2jfbM1 ARG 19 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 2jfbM1 ARG 19 HD2 -0.05 0.26 -0.39 -0.04 3.22 3.00 2jfbM1 ARG 19 HD3 -0.04 -0.05 -0.16 -0.04 3.22 2.93 2jfbM1 ILE 20 H 0.01 0.48 0.21 -0.55 8.25 8.41 2jfbM1 ILE 20 HA -0.01 0.19 0.98 -0.75 4.18 4.58 2jfbM1 ILE 20 HB 0.04 -0.04 0.01 -0.04 1.89 1.86 2jfbM1 ILE 20 HG12 0.01 0.02 -0.22 -0.04 1.49 1.26 2jfbM1 ILE 20 HG13 0.02 -0.01 -0.14 -0.04 1.21 1.03 2jfbM1 ILE 20 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.69 2jfbM1 ILE 20 HD13 -0.02 0.01 -0.29 -0.04 0.88 0.54 2jfbM1 GLY 21 H -0.01 0.61 0.39 -0.55 8.43 8.87 2jfbM1 GLY 21 HA2 0.15 0.20 0.97 -0.51 4.01 4.82 2jfbM1 GLY 21 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 2jfbM1 ILE 22 H 0.24 0.87 0.31 -0.55 8.25 9.11 2jfbM1 ILE 22 HA 0.12 0.17 1.00 -0.75 4.18 4.72 2jfbM1 ILE 22 HB 0.13 -0.03 0.08 -0.04 1.89 2.03 2jfbM1 ILE 22 HG12 0.12 0.03 -0.07 -0.04 1.49 1.52 2jfbM1 ILE 22 HG13 0.11 -0.01 -0.51 -0.04 1.21 0.76 2jfbM1 ILE 22 HG23 0.16 -0.00 -0.12 -0.04 0.93 0.93 2jfbM1 ILE 22 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 2jfbM1 LEU 23 H 0.08 0.38 0.00 -0.55 8.37 8.29 2jfbM1 LEU 23 HA -0.18 0.35 0.98 -0.75 4.35 4.75 2jfbM1 LEU 23 HB2 0.03 0.03 -0.16 -0.04 1.64 1.50 2jfbM1 LEU 23 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2jfbM1 LEU 23 HG -0.11 -0.01 -0.37 -0.04 1.64 1.11 2jfbM1 LEU 23 HD13 -0.32 0.01 -0.33 -0.04 0.93 0.25 2jfbM1 LEU 23 HD23 -0.01 -0.03 -0.25 -0.04 0.89 0.56 2jfbM1 HIS 24 H -0.34 0.60 0.32 -0.55 8.41 8.46 2jfbM1 HIS 24 HA -0.01 0.26 1.23 -0.75 4.63 5.36 2jfbM1 HIS 24 HB2 0.03 -0.00 0.10 -0.04 3.26 3.34 2jfbM1 HIS 24 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.11 2jfbM1 HIS 24 HD2 0.01 0.00 -0.06 -0.04 6.97 6.88 2jfbM1 HIS 24 HE1 -0.02 -0.06 -0.10 -0.04 7.75 7.53 2jfbM1 ALA 25 H 0.12 0.52 0.32 -0.55 8.40 8.81 2jfbM1 ALA 25 HA 0.06 0.22 0.55 -0.75 4.34 4.41 2jfbM1 ALA 25 HB3 0.17 -0.07 -0.00 -0.04 1.41 1.47 2jfbM1 ARG 26 H 0.06 0.31 0.18 -0.55 8.46 8.47 2jfbM1 ARG 26 HA 0.08 0.21 0.86 -0.75 4.34 4.73 2jfbM1 ARG 26 HB2 -0.17 0.06 0.15 -0.04 1.90 1.91 2jfbM1 ARG 26 HB3 -0.13 -0.08 0.11 -0.04 1.80 1.66 2jfbM1 ARG 26 HG2 0.03 0.04 -0.13 -0.04 1.67 1.57 2jfbM1 ARG 26 HG3 -0.05 0.18 -0.16 -0.04 1.67 1.59 2jfbM1 ARG 26 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.05 2jfbM1 ARG 26 HD3 -0.06 0.02 -0.10 -0.04 3.22 3.03 2jfbM1 TRP 27 H 0.23 0.03 0.18 -0.55 7.97 7.85 2jfbM1 TRP 27 HA 0.04 0.06 0.68 -0.75 4.62 4.64 2jfbM1 TRP 27 HB2 0.06 -0.07 0.21 -0.04 3.23 3.40 2jfbM1 TRP 27 HB3 0.06 0.02 0.07 -0.04 3.23 3.34 2jfbM1 TRP 27 HD1 0.07 -0.14 0.25 -0.04 7.22 7.35 2jfbM1 TRP 27 HE1 0.04 -0.03 -0.06 -0.04 10.20 10.12 2jfbM1 TRP 27 HE3 0.03 -0.08 0.12 -0.04 7.59 7.62 2jfbM1 TRP 27 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 2jfbM1 TRP 27 HZ3 0.01 0.01 0.05 -0.04 7.13 7.16 2jfbM1 TRP 27 HH2 -0.00 0.03 0.02 -0.04 7.19 7.20 2jfbM1 ASN 28 H 0.31 0.12 0.20 -0.55 8.53 8.62 2jfbM1 ASN 28 HA 0.13 -0.00 0.39 -0.75 4.76 4.53 2jfbM1 ASN 28 HB2 0.14 0.19 0.16 -0.04 2.88 3.34 2jfbM1 ASN 28 HB3 0.10 -0.08 0.15 -0.04 2.79 2.92 2jfbM1 ASN 28 HD21 0.11 -0.06 -0.03 -0.04 7.03 7.00 2jfbM1 ASN 28 HD22 0.15 0.28 -0.10 -0.04 7.74 8.04 2jfbM1 ARG 29 H 0.05 0.15 0.05 -0.55 8.46 8.16 2jfbM1 ARG 29 HA 0.03 0.16 0.12 -0.75 4.34 3.89 2jfbM1 ARG 29 HB2 -0.01 0.18 0.12 -0.04 1.90 2.14 2jfbM1 ARG 29 HB3 0.00 -0.03 0.05 -0.04 1.80 1.77 2jfbM1 ARG 29 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 2jfbM1 ARG 29 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.56 2jfbM1 ARG 29 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 2jfbM1 ARG 29 HD3 0.02 0.07 0.06 -0.04 3.22 3.33 2jfbM1 LYS 30 H 0.03 0.03 -0.18 -0.55 8.42 7.74 2jfbM1 LYS 30 HA 0.00 0.14 0.44 -0.75 4.32 4.15 2jfbM1 LYS 30 HB2 0.02 0.04 0.08 -0.04 1.87 1.96 2jfbM1 LYS 30 HB3 0.03 -0.10 0.06 -0.04 1.79 1.73 2jfbM1 LYS 30 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 2jfbM1 LYS 30 HG3 0.01 0.04 -0.34 -0.04 1.46 1.13 2jfbM1 LYS 30 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2jfbM1 LYS 30 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2jfbM1 LYS 30 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2jfbM1 LYS 30 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2jfbM1 ILE 31 H 0.04 0.12 -0.20 -0.55 8.25 7.65 2jfbM1 ILE 31 HA 0.01 0.11 0.41 -0.75 4.18 3.96 2jfbM1 ILE 31 HB 0.05 0.08 0.04 -0.04 1.89 2.02 2jfbM1 ILE 31 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 2jfbM1 ILE 31 HG13 0.03 -0.10 -0.07 -0.04 1.21 1.02 2jfbM1 ILE 31 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 2jfbM1 ILE 31 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 2jfbM1 ILE 32 H 0.03 0.38 -0.14 -0.55 8.25 7.97 2jfbM1 ILE 32 HA 0.04 0.01 0.34 -0.75 4.18 3.82 2jfbM1 ILE 32 HB 0.00 -0.00 0.04 -0.04 1.89 1.88 2jfbM1 ILE 32 HG12 0.09 0.07 -0.02 -0.04 1.49 1.59 2jfbM1 ILE 32 HG13 0.11 0.10 -0.26 -0.04 1.21 1.12 2jfbM1 ILE 32 HG23 -0.14 0.06 -0.17 -0.04 0.93 0.64 2jfbM1 ILE 32 HD13 0.10 -0.07 -0.14 -0.04 0.88 0.73 2jfbM1 ASP 33 H -0.04 0.51 -0.15 -0.55 8.40 8.17 2jfbM1 ASP 33 HA -0.13 0.04 0.36 -0.75 4.63 4.14 2jfbM1 ASP 33 HB2 -0.03 0.10 0.11 -0.04 2.71 2.84 2jfbM1 ASP 33 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.62 2jfbM1 ALA 34 H -0.01 0.28 -0.29 -0.55 8.40 7.84 2jfbM1 ALA 34 HA -0.01 0.06 0.51 -0.75 4.34 4.14 2jfbM1 ALA 34 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 2jfbM1 LEU 35 H 0.01 0.42 -0.13 -0.55 8.37 8.13 2jfbM1 LEU 35 HA -0.03 -0.05 0.57 -0.75 4.35 4.08 2jfbM1 LEU 35 HB2 0.13 0.17 0.16 -0.04 1.64 2.06 2jfbM1 LEU 35 HB3 0.28 -0.03 0.02 -0.04 1.64 1.87 2jfbM1 LEU 35 HG 0.03 0.09 0.10 -0.04 1.64 1.81 2jfbM1 LEU 35 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.01 2jfbM1 LEU 35 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 2jfbM1 VAL 36 H 0.01 0.52 -0.09 -0.55 8.24 8.13 2jfbM1 VAL 36 HA 0.09 0.05 0.44 -0.75 4.13 3.95 2jfbM1 VAL 36 HB -0.08 0.06 0.14 -0.04 2.12 2.20 2jfbM1 VAL 36 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 2jfbM1 VAL 36 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.80 2jfbM1 ALA 37 H -0.00 0.61 -0.10 -0.55 8.40 8.36 2jfbM1 ALA 37 HA 0.02 0.03 0.37 -0.75 4.34 4.00 2jfbM1 ALA 37 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2jfbM1 GLY 38 H 0.01 0.37 -0.42 -0.55 8.43 7.84 2jfbM1 GLY 38 HA2 0.00 0.07 0.48 -0.51 4.01 4.05 2jfbM1 GLY 38 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.71 2jfbM1 ALA 39 H 0.06 0.50 -0.17 -0.55 8.40 8.24 2jfbM1 ALA 39 HA 0.09 0.04 0.40 -0.75 4.34 4.12 2jfbM1 ALA 39 HB3 0.16 0.03 0.09 -0.04 1.41 1.65 2jfbM1 VAL 40 H 0.06 0.69 -0.08 -0.55 8.24 8.37 2jfbM1 VAL 40 HA 0.07 0.04 0.38 -0.75 4.13 3.86 2jfbM1 VAL 40 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2jfbM1 VAL 40 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 2jfbM1 VAL 40 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 2jfbM1 LYS 41 H 0.04 0.44 -0.34 -0.55 8.42 8.01 2jfbM1 LYS 41 HA 0.03 0.02 0.39 -0.75 4.32 4.00 2jfbM1 LYS 41 HB2 0.02 0.19 0.18 -0.04 1.87 2.21 2jfbM1 LYS 41 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 2jfbM1 LYS 41 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2jfbM1 LYS 41 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2jfbM1 LYS 41 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2jfbM1 LYS 41 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2jfbM1 LYS 41 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2jfbM1 LYS 41 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2jfbM1 ARG 42 H 0.06 0.51 -0.14 -0.55 8.46 8.34 2jfbM1 ARG 42 HA 0.07 0.04 0.45 -0.75 4.34 4.15 2jfbM1 ARG 42 HB2 0.08 0.00 0.19 -0.04 1.90 2.13 2jfbM1 ARG 42 HB3 0.14 -0.00 0.10 -0.04 1.80 2.00 2jfbM1 ARG 42 HG2 0.22 0.08 0.05 -0.04 1.67 1.98 2jfbM1 ARG 42 HG3 0.41 -0.00 -0.05 -0.04 1.67 1.99 2jfbM1 ARG 42 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 2jfbM1 ARG 42 HD3 0.06 -0.10 0.00 -0.04 3.22 3.15 2jfbM1 LEU 43 H 0.11 0.61 -0.13 -0.55 8.37 8.42 2jfbM1 LEU 43 HA 0.17 0.03 0.36 -0.75 4.35 4.16 2jfbM1 LEU 43 HB2 0.09 0.14 0.15 -0.04 1.64 1.97 2jfbM1 LEU 43 HB3 0.08 0.04 -0.12 -0.04 1.64 1.59 2jfbM1 LEU 43 HG 0.06 -0.01 -0.08 -0.04 1.64 1.57 2jfbM1 LEU 43 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.88 2jfbM1 LEU 43 HD23 0.08 0.00 -0.20 -0.04 0.89 0.73 2jfbM1 GLN 44 H 0.07 0.46 -0.23 -0.55 8.47 8.23 2jfbM1 GLN 44 HA 0.06 0.29 0.42 -0.75 4.36 4.37 2jfbM1 GLN 44 HB2 0.03 0.09 0.09 -0.04 2.15 2.33 2jfbM1 GLN 44 HB3 0.02 -0.08 0.02 -0.04 2.02 1.94 2jfbM1 GLN 44 HG2 0.04 0.09 -0.00 -0.04 2.40 2.48 2jfbM1 GLN 44 HG3 0.05 0.07 -0.01 -0.04 2.39 2.45 2jfbM1 GLN 44 HE21 0.02 -0.09 -0.06 -0.04 6.97 6.81 2jfbM1 GLN 44 HE22 0.03 0.19 -0.14 -0.04 7.69 7.73 2jfbM1 GLU 45 H 0.05 0.31 -0.37 -0.55 8.60 8.04 2jfbM1 GLU 45 HA -0.05 0.03 0.55 -0.75 4.29 4.05 2jfbM1 GLU 45 HB2 -0.07 0.16 0.17 -0.04 2.09 2.30 2jfbM1 GLU 45 HB3 -0.22 -0.06 0.06 -0.04 1.99 1.73 2jfbM1 GLU 45 HG2 -0.06 -0.06 0.04 -0.04 2.34 2.22 2jfbM1 GLU 45 HG3 -0.02 0.16 0.07 -0.04 2.34 2.51 2jfbM1 PHE 46 H 0.19 0.37 -0.31 -0.55 8.34 8.03 2jfbM1 PHE 46 HA 0.03 0.19 0.81 -0.75 4.62 4.90 2jfbM1 PHE 46 HB2 0.04 0.08 0.11 -0.04 3.15 3.34 2jfbM1 PHE 46 HB3 0.05 -0.09 0.12 -0.04 3.06 3.10 2jfbM1 PHE 46 HD2 0.07 0.31 0.01 -0.04 7.28 7.64 2jfbM1 PHE 46 HE2 0.13 -0.03 -0.01 -0.04 7.38 7.43 2jfbM1 PHE 46 HZ 0.10 -0.07 -0.01 -0.04 7.32 7.29 2jfbM1 GLY 47 H 0.08 0.32 -0.48 -0.55 8.43 7.81 2jfbM1 GLY 47 HA2 0.04 0.05 0.22 -0.51 4.01 3.82 2jfbM1 GLY 47 HA3 0.07 -0.00 0.64 -0.51 4.01 4.21 2jfbM1 VAL 48 H 0.11 0.31 -0.19 -0.55 8.24 7.91 2jfbM1 VAL 48 HA 0.05 0.17 0.36 -0.75 4.13 3.95 2jfbM1 VAL 48 HB 0.07 -0.11 -0.25 -0.04 2.12 1.79 2jfbM1 VAL 48 HG13 0.04 0.06 -0.15 -0.04 0.97 0.88 2jfbM1 VAL 48 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 2jfbM1 LYS 49 H 0.03 0.21 0.18 -0.55 8.42 8.29 2jfbM1 LYS 49 HA 0.03 0.12 0.51 -0.75 4.32 4.22 2jfbM1 LYS 49 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 2jfbM1 LYS 49 HB3 0.02 -0.15 0.12 -0.04 1.79 1.74 2jfbM1 LYS 49 HG2 0.02 -0.01 0.07 -0.04 1.46 1.49 2jfbM1 LYS 49 HG3 0.02 0.18 0.15 -0.04 1.46 1.78 2jfbM1 LYS 49 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 2jfbM1 LYS 49 HD3 0.01 -0.09 0.05 -0.04 1.68 1.61 2jfbM1 LYS 49 HE2 0.01 -0.06 0.05 -0.04 2.99 2.96 2jfbM1 LYS 49 HE3 0.02 0.15 0.10 -0.04 2.99 3.22 2jfbM1 GLU 50 H 0.02 0.16 0.17 -0.55 8.60 8.41 2jfbM1 GLU 50 HA 0.03 0.12 0.43 -0.75 4.29 4.13 2jfbM1 GLU 50 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 2jfbM1 GLU 50 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 2jfbM1 GLU 50 HG2 0.03 0.03 0.07 -0.04 2.34 2.42 2jfbM1 GLU 50 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2jfbM1 GLU 51 H 0.02 0.03 -0.17 -0.55 8.60 7.93 2jfbM1 GLU 51 HA 0.02 0.11 0.50 -0.75 4.29 4.18 2jfbM1 GLU 51 HB2 0.02 0.07 0.02 -0.04 2.09 2.15 2jfbM1 GLU 51 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 2jfbM1 GLU 51 HG2 0.02 -0.14 0.04 -0.04 2.34 2.21 2jfbM1 GLU 51 HG3 0.02 0.09 -0.10 -0.04 2.34 2.31 2jfbM1 ASN 52 H 0.03 0.23 -0.48 -0.55 8.53 7.75 2jfbM1 ASN 52 HA 0.02 0.19 0.72 -0.75 4.76 4.93 2jfbM1 ASN 52 HB2 0.02 -0.07 0.14 -0.04 2.88 2.94 2jfbM1 ASN 52 HB3 0.01 0.10 0.34 -0.04 2.79 3.20 2jfbM1 ASN 52 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 2jfbM1 ASN 52 HD22 0.02 -0.00 0.05 -0.04 7.74 7.76 2jfbM1 ILE 53 H 0.04 0.27 -0.37 -0.55 8.25 7.64 2jfbM1 ILE 53 HA 0.05 0.33 0.97 -0.75 4.18 4.78 2jfbM1 ILE 53 HB 0.05 0.01 0.13 -0.04 1.89 2.04 2jfbM1 ILE 53 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.35 2jfbM1 ILE 53 HG13 0.04 0.13 -0.34 -0.04 1.21 1.00 2jfbM1 ILE 53 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.75 2jfbM1 ILE 53 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 2jfbM1 ILE 54 H 0.09 0.59 0.21 -0.55 8.25 8.59 2jfbM1 ILE 54 HA 0.11 0.17 0.88 -0.75 4.18 4.58 2jfbM1 ILE 54 HB 0.28 -0.09 0.07 -0.04 1.89 2.10 2jfbM1 ILE 54 HG12 0.04 0.07 -0.28 -0.04 1.49 1.28 2jfbM1 ILE 54 HG13 0.02 0.04 -0.14 -0.04 1.21 1.09 2jfbM1 ILE 54 HG23 0.25 0.00 -0.12 -0.04 0.93 1.02 2jfbM1 ILE 54 HD13 0.05 0.03 -0.28 -0.04 0.88 0.64 2jfbM1 ILE 55 H 0.08 0.21 0.18 -0.55 8.25 8.17 2jfbM1 ILE 55 HA 0.08 0.24 0.97 -0.75 4.18 4.72 2jfbM1 ILE 55 HB 0.06 -0.03 0.08 -0.04 1.89 1.95 2jfbM1 ILE 55 HG12 0.07 0.08 -0.02 -0.04 1.49 1.58 2jfbM1 ILE 55 HG13 0.07 -0.03 -0.03 -0.04 1.21 1.18 2jfbM1 ILE 55 HG23 0.16 -0.01 -0.05 -0.04 0.93 0.99 2jfbM1 ILE 55 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.73 2jfbM1 GLU 56 H -0.18 0.78 0.49 -0.55 8.60 9.14 2jfbM1 GLU 56 HA -0.25 0.11 0.75 -0.75 4.29 4.14 2jfbM1 GLU 56 HB2 -0.99 0.04 -0.25 -0.04 2.09 0.86 2jfbM1 GLU 56 HB3 -0.92 -0.04 -0.05 -0.04 1.99 0.94 2jfbM1 GLU 56 HG2 -0.57 -0.00 -0.02 -0.04 2.34 1.70 2jfbM1 GLU 56 HG3 -0.34 -0.07 0.13 -0.04 2.34 2.02 2jfbM1 THR 57 H -0.27 0.18 0.18 -0.55 8.28 7.82 2jfbM1 THR 57 HA -0.48 0.35 1.14 -0.75 4.39 4.65 2jfbM1 THR 57 HB -0.23 0.07 0.00 -0.04 4.32 4.11 2jfbM1 THR 57 HG23 -0.38 -0.00 -0.18 -0.04 1.22 0.62 2jfbM1 VAL 58 H -0.14 0.63 0.26 -0.55 8.24 8.44 2jfbM1 VAL 58 HA -0.05 0.19 0.58 -0.75 4.13 4.09 2jfbM1 VAL 58 HB 0.03 -0.13 -0.00 -0.04 2.12 1.97 2jfbM1 VAL 58 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.78 2jfbM1 VAL 58 HG23 -0.02 -0.02 -0.36 -0.04 0.95 0.52 2jfbM1 PRO 59 HA -0.05 0.10 0.46 -0.51 4.44 4.44 2jfbM1 PRO 59 HB2 0.14 -0.07 0.11 -0.04 2.28 2.41 2jfbM1 PRO 59 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 2jfbM1 PRO 59 HG2 0.06 0.06 0.09 -0.04 2.03 2.19 2jfbM1 PRO 59 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2jfbM1 PRO 59 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 2jfbM1 PRO 59 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 2jfbM1 GLY 60 H 0.17 0.19 0.00 -0.55 8.43 8.25 2jfbM1 GLY 60 HA2 0.48 0.12 0.87 -0.51 4.01 4.97 2jfbM1 GLY 60 HA3 0.43 0.02 0.30 -0.51 4.01 4.25 2jfbM1 SER 61 H 0.20 0.18 0.15 -0.55 8.46 8.45 2jfbM1 SER 61 HA 0.08 0.18 0.31 -0.75 4.49 4.31 2jfbM1 SER 61 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 2jfbM1 SER 61 HB3 0.03 0.11 -0.06 -0.04 3.93 3.97 2jfbM1 PHE 62 H 0.26 0.03 -0.14 -0.55 8.34 7.95 2jfbM1 PHE 62 HA 0.03 0.16 0.44 -0.75 4.62 4.49 2jfbM1 PHE 62 HB2 0.03 -0.05 0.08 -0.04 3.15 3.17 2jfbM1 PHE 62 HB3 0.06 0.00 -0.04 -0.04 3.06 3.05 2jfbM1 PHE 62 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.15 2jfbM1 PHE 62 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.35 2jfbM1 PHE 62 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2jfbM1 GLU 63 H 0.19 0.15 -0.46 -0.55 8.60 7.92 2jfbM1 GLU 63 HA 0.15 0.14 0.57 -0.75 4.29 4.39 2jfbM1 GLU 63 HB2 0.12 0.04 0.05 -0.04 2.09 2.26 2jfbM1 GLU 63 HB3 0.10 0.05 0.08 -0.04 1.99 2.17 2jfbM1 GLU 63 HG2 0.13 0.06 0.04 -0.04 2.34 2.52 2jfbM1 GLU 63 HG3 0.19 0.07 -0.02 -0.04 2.34 2.54 2jfbM1 LEU 64 H 0.04 0.30 -0.45 -0.55 8.37 7.71 2jfbM1 LEU 64 HA 0.01 0.04 0.24 -0.75 4.35 3.88 2jfbM1 LEU 64 HB2 -0.02 0.22 0.08 -0.04 1.64 1.89 2jfbM1 LEU 64 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.46 2jfbM1 LEU 64 HG 0.03 -0.06 -0.10 -0.04 1.64 1.47 2jfbM1 LEU 64 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.57 2jfbM1 LEU 64 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.64 2jfbM1 PRO 65 HA 0.01 0.14 0.40 -0.51 4.44 4.48 2jfbM1 PRO 65 HB2 -0.03 -0.00 0.01 -0.04 2.28 2.22 2jfbM1 PRO 65 HB3 -0.02 0.06 -0.08 -0.04 2.02 1.95 2jfbM1 PRO 65 HG2 -0.18 0.05 0.05 -0.04 2.03 1.90 2jfbM1 PRO 65 HG3 -0.06 0.09 0.04 -0.04 2.03 2.06 2jfbM1 PRO 65 HD2 -0.10 0.26 -0.19 -0.04 3.68 3.61 2jfbM1 PRO 65 HD3 -0.06 0.17 0.05 -0.04 3.65 3.77 2jfbM1 TYR 66 H 0.12 0.17 -0.16 -0.55 8.29 7.87 2jfbM1 TYR 66 HA 0.00 0.12 0.48 -0.75 4.56 4.41 2jfbM1 TYR 66 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 2jfbM1 TYR 66 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 2jfbM1 TYR 66 HD2 0.02 0.01 -0.03 -0.04 7.15 7.10 2jfbM1 TYR 66 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2jfbM1 GLY 67 H 0.07 0.52 -0.11 -0.55 8.43 8.37 2jfbM1 GLY 67 HA2 -0.07 -0.01 0.41 -0.51 4.01 3.84 2jfbM1 GLY 67 HA3 -0.01 0.11 0.24 -0.51 4.01 3.84 2jfbM1 SER 68 H 0.01 0.46 -0.43 -0.55 8.46 7.95 2jfbM1 SER 68 HA 0.13 0.00 0.38 -0.75 4.49 4.25 2jfbM1 SER 68 HB2 0.01 0.21 0.14 -0.04 3.95 4.27 2jfbM1 SER 68 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.86 2jfbM1 LYS 69 H -0.06 0.31 -0.17 -0.55 8.42 7.94 2jfbM1 LYS 69 HA -0.05 0.08 0.45 -0.75 4.32 4.05 2jfbM1 LYS 69 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 2jfbM1 LYS 69 HB3 -0.27 0.05 0.14 -0.04 1.79 1.66 2jfbM1 LYS 69 HG2 -0.05 -0.03 -0.05 -0.04 1.46 1.28 2jfbM1 LYS 69 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 2jfbM1 LYS 69 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.74 2jfbM1 LYS 69 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2jfbM1 LYS 69 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2jfbM1 LYS 69 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 2jfbM1 LEU 70 H -0.29 0.57 -0.06 -0.55 8.37 8.05 2jfbM1 LEU 70 HA -0.13 0.01 0.39 -0.75 4.35 3.86 2jfbM1 LEU 70 HB2 -0.14 0.09 0.13 -0.04 1.64 1.69 2jfbM1 LEU 70 HB3 -0.09 -0.03 -0.00 -0.04 1.64 1.49 2jfbM1 LEU 70 HG -0.84 0.11 0.02 -0.04 1.64 0.89 2jfbM1 LEU 70 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 2jfbM1 LEU 70 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 2jfbM1 PHE 71 H 0.10 0.61 -0.24 -0.55 8.34 8.25 2jfbM1 PHE 71 HA -0.05 -0.02 0.40 -0.75 4.62 4.20 2jfbM1 PHE 71 HB2 -0.06 0.06 0.05 -0.04 3.15 3.16 2jfbM1 PHE 71 HB3 -0.05 0.10 0.11 -0.04 3.06 3.18 2jfbM1 PHE 71 HD2 -0.04 -0.04 -0.07 -0.04 7.28 7.10 2jfbM1 PHE 71 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.11 2jfbM1 PHE 71 HZ -0.01 0.04 -0.22 -0.04 7.32 7.10 2jfbM1 VAL 72 H -0.02 0.64 -0.10 -0.55 8.24 8.22 2jfbM1 VAL 72 HA -0.25 0.01 0.44 -0.75 4.13 3.57 2jfbM1 VAL 72 HB -0.06 0.07 0.20 -0.04 2.12 2.29 2jfbM1 VAL 72 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 2jfbM1 VAL 72 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.81 2jfbM1 GLU 73 H -0.05 0.63 -0.07 -0.55 8.60 8.56 2jfbM1 GLU 73 HA -0.04 0.04 0.41 -0.75 4.29 3.95 2jfbM1 GLU 73 HB2 -0.04 0.05 0.10 -0.04 2.09 2.16 2jfbM1 GLU 73 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 2jfbM1 GLU 73 HG2 -0.05 0.27 0.07 -0.04 2.34 2.59 2jfbM1 GLU 73 HG3 -0.03 -0.08 -0.02 -0.04 2.34 2.17 2jfbM1 LYS 74 H -0.00 0.54 -0.20 -0.55 8.42 8.20 2jfbM1 LYS 74 HA 0.00 -0.01 0.49 -0.75 4.32 4.05 2jfbM1 LYS 74 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 2jfbM1 LYS 74 HB3 0.10 0.12 0.11 -0.04 1.79 2.09 2jfbM1 LYS 74 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 2jfbM1 LYS 74 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 2jfbM1 LYS 74 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.64 2jfbM1 LYS 74 HD3 0.12 0.03 -0.05 -0.04 1.68 1.75 2jfbM1 LYS 74 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2jfbM1 LYS 74 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2jfbM1 GLN 75 H -0.08 0.52 -0.16 -0.55 8.47 8.20 2jfbM1 GLN 75 HA -0.04 0.00 0.42 -0.75 4.36 3.99 2jfbM1 GLN 75 HB2 -0.22 0.07 0.15 -0.04 2.15 2.11 2jfbM1 GLN 75 HB3 -0.14 0.34 0.01 -0.04 2.02 2.19 2jfbM1 GLN 75 HG2 -0.31 0.09 0.04 -0.04 2.40 2.19 2jfbM1 GLN 75 HG3 -0.50 -0.06 -0.04 -0.04 2.39 1.75 2jfbM1 GLN 75 HE21 0.10 -0.03 -0.06 -0.04 6.97 6.94 2jfbM1 GLN 75 HE22 0.23 -0.04 -0.07 -0.04 7.69 7.77 2jfbM1 LYS 76 H -0.06 0.40 -0.31 -0.55 8.42 7.90 2jfbM1 LYS 76 HA -0.04 0.04 0.50 -0.75 4.32 4.07 2jfbM1 LYS 76 HB2 -0.03 0.11 0.19 -0.04 1.87 2.09 2jfbM1 LYS 76 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 2jfbM1 LYS 76 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 2jfbM1 LYS 76 HG3 -0.05 0.11 0.01 -0.04 1.46 1.49 2jfbM1 LYS 76 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2jfbM1 LYS 76 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2jfbM1 LYS 76 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 2jfbM1 LYS 76 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.93 2jfbM1 ARG 77 H -0.02 0.53 -0.05 -0.55 8.46 8.37 2jfbM1 ARG 77 HA -0.01 0.01 0.43 -0.75 4.34 4.03 2jfbM1 ARG 77 HB2 -0.00 0.10 0.19 -0.04 1.90 2.15 2jfbM1 ARG 77 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 2jfbM1 ARG 77 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.62 2jfbM1 ARG 77 HG3 -0.01 0.11 0.08 -0.04 1.67 1.81 2jfbM1 ARG 77 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2jfbM1 ARG 77 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2jfbM1 LEU 78 H -0.01 0.41 -0.33 -0.55 8.37 7.89 2jfbM1 LEU 78 HA -0.00 0.03 0.57 -0.75 4.35 4.19 2jfbM1 LEU 78 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 2jfbM1 LEU 78 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 2jfbM1 LEU 78 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 2jfbM1 LEU 78 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2jfbM1 LEU 78 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2jfbM1 GLY 79 H -0.02 0.30 -0.50 -0.55 8.43 7.66 2jfbM1 GLY 79 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 2jfbM1 GLY 79 HA3 -0.01 0.03 0.62 -0.51 4.01 4.14 2jfbM1 LYS 80 H -0.02 0.41 -0.11 -0.55 8.42 8.15 2jfbM1 LYS 80 HA -0.02 0.17 0.79 -0.75 4.32 4.50 2jfbM1 LYS 80 HB2 -0.02 -0.07 0.13 -0.04 1.87 1.87 2jfbM1 LYS 80 HB3 -0.02 0.00 0.05 -0.04 1.79 1.78 2jfbM1 LYS 80 HG2 -0.01 0.05 -0.50 -0.04 1.46 0.96 2jfbM1 LYS 80 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2jfbM1 LYS 80 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2jfbM1 LYS 80 HD3 -0.01 0.14 -0.08 -0.04 1.68 1.70 2jfbM1 LYS 80 HE2 0.00 0.05 -0.08 -0.04 2.99 2.92 2jfbM1 LYS 80 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 2jfbM1 PRO 81 HA -0.08 -0.03 0.08 -0.51 4.44 3.90 2jfbM1 PRO 81 HB2 -0.04 0.05 -0.14 -0.04 2.28 2.11 2jfbM1 PRO 81 HB3 -0.05 0.01 -0.00 -0.04 2.02 1.94 2jfbM1 PRO 81 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.97 2jfbM1 PRO 81 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 2jfbM1 PRO 81 HD2 -0.03 0.08 0.04 -0.04 3.68 3.73 2jfbM1 PRO 81 HD3 -0.02 0.26 -0.50 -0.04 3.65 3.34 2jfbM1 LEU 82 H -0.13 0.08 0.13 -0.55 8.37 7.90 2jfbM1 LEU 82 HA -0.10 0.21 0.82 -0.75 4.35 4.53 2jfbM1 LEU 82 HB2 -0.18 -0.06 0.08 -0.04 1.64 1.44 2jfbM1 LEU 82 HB3 -0.14 0.09 0.06 -0.04 1.64 1.60 2jfbM1 LEU 82 HG -0.36 0.01 -0.01 -0.04 1.64 1.24 2jfbM1 LEU 82 HD13 -0.79 -0.03 -0.08 -0.04 0.93 -0.01 2jfbM1 LEU 82 HD23 -0.19 0.01 -0.24 -0.04 0.89 0.42 2jfbM1 ASP 83 H -0.05 0.60 0.41 -0.55 8.40 8.81 2jfbM1 ASP 83 HA -0.04 0.13 0.68 -0.75 4.63 4.64 2jfbM1 ASP 83 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 2jfbM1 ASP 83 HB3 -0.03 0.05 0.13 -0.04 2.70 2.81 2jfbM1 ALA 84 H -0.05 0.27 0.17 -0.55 8.40 8.25 2jfbM1 ALA 84 HA -0.05 0.20 0.48 -0.75 4.34 4.22 2jfbM1 ALA 84 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2jfbM1 ILE 85 H -0.03 0.63 0.30 -0.55 8.25 8.60 2jfbM1 ILE 85 HA 0.01 0.23 1.01 -0.75 4.18 4.68 2jfbM1 ILE 85 HB -0.05 0.03 -0.15 -0.04 1.89 1.68 2jfbM1 ILE 85 HG12 0.07 -0.07 -0.21 -0.04 1.49 1.23 2jfbM1 ILE 85 HG13 0.12 0.06 -0.07 -0.04 1.21 1.28 2jfbM1 ILE 85 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.84 2jfbM1 ILE 85 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.88 2jfbM1 ILE 86 H 0.06 0.74 0.29 -0.55 8.25 8.79 2jfbM1 ILE 86 HA -0.04 0.26 1.00 -0.75 4.18 4.65 2jfbM1 ILE 86 HB 0.08 -0.06 0.16 -0.04 1.89 2.03 2jfbM1 ILE 86 HG12 0.05 0.04 -0.16 -0.04 1.49 1.38 2jfbM1 ILE 86 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.83 2jfbM1 ILE 86 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.74 2jfbM1 ILE 86 HD13 0.12 -0.02 -0.21 -0.04 0.88 0.73 2jfbM1 PRO 87 HA -0.03 0.32 0.81 -0.51 4.44 5.03 2jfbM1 PRO 87 HB2 -0.10 -0.09 -0.07 -0.04 2.28 1.97 2jfbM1 PRO 87 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 2jfbM1 PRO 87 HG2 -0.15 -0.06 0.09 -0.04 2.03 1.87 2jfbM1 PRO 87 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.93 2jfbM1 PRO 87 HD2 -0.08 0.37 0.18 -0.04 3.68 4.10 2jfbM1 PRO 87 HD3 -0.02 0.07 -0.22 -0.04 3.65 3.44 2jfbM1 ILE 88 H -0.00 0.79 0.42 -0.55 8.25 8.91 2jfbM1 ILE 88 HA -0.24 0.32 0.91 -0.75 4.18 4.42 2jfbM1 ILE 88 HB 0.12 -0.05 0.07 -0.04 1.89 1.99 2jfbM1 ILE 88 HG12 0.00 0.04 -0.10 -0.04 1.49 1.40 2jfbM1 ILE 88 HG13 0.01 0.09 -0.48 -0.04 1.21 0.79 2jfbM1 ILE 88 HG23 0.15 -0.00 -0.08 -0.04 0.93 0.97 2jfbM1 ILE 88 HD13 0.24 -0.03 -0.14 -0.04 0.88 0.91 2jfbM1 GLY 89 H -0.14 0.59 0.27 -0.55 8.43 8.60 2jfbM1 GLY 89 HA2 0.07 0.05 0.68 -0.51 4.01 4.30 2jfbM1 GLY 89 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.73 2jfbM1 VAL 90 H 0.11 0.22 0.12 -0.55 8.24 8.13 2jfbM1 VAL 90 HA 0.07 0.16 1.02 -0.75 4.13 4.63 2jfbM1 VAL 90 HB 0.11 0.09 0.12 -0.04 2.12 2.40 2jfbM1 VAL 90 HG13 0.08 -0.03 -0.18 -0.04 0.97 0.80 2jfbM1 VAL 90 HG23 0.09 -0.00 -0.20 -0.04 0.95 0.80 2jfbM1 LEU 91 H 0.10 0.83 0.25 -0.55 8.37 9.01 2jfbM1 LEU 91 HA 0.13 0.08 0.97 -0.75 4.35 4.77 2jfbM1 LEU 91 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 2jfbM1 LEU 91 HB3 0.19 -0.02 -0.03 -0.04 1.64 1.74 2jfbM1 LEU 91 HG 0.05 -0.09 -0.39 -0.04 1.64 1.18 2jfbM1 LEU 91 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 2jfbM1 LEU 91 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2jfbM1 ILE 92 H 0.11 0.17 0.10 -0.55 8.25 8.08 2jfbM1 ILE 92 HA -0.02 0.28 0.81 -0.75 4.18 4.50 2jfbM1 ILE 92 HB -0.00 -0.03 -0.04 -0.04 1.89 1.78 2jfbM1 ILE 92 HG12 0.06 -0.02 -0.23 -0.04 1.49 1.26 2jfbM1 ILE 92 HG13 0.03 -0.02 -0.12 -0.04 1.21 1.06 2jfbM1 ILE 92 HG23 -0.06 0.04 -0.34 -0.04 0.93 0.53 2jfbM1 ILE 92 HD13 0.03 0.02 -0.31 -0.04 0.88 0.59 2jfbM1 LYS 93 H -0.54 0.58 0.26 -0.55 8.42 8.17 2jfbM1 LYS 93 HA -0.64 -0.15 0.52 -0.75 4.32 3.29 2jfbM1 LYS 93 HB2 -1.41 -0.04 0.12 -0.04 1.87 0.51 2jfbM1 LYS 93 HB3 -0.49 0.09 0.39 -0.04 1.79 1.73 2jfbM1 LYS 93 HG2 -0.24 -0.05 0.05 -0.04 1.46 1.18 2jfbM1 LYS 93 HG3 -0.20 0.16 -0.17 -0.04 1.46 1.21 2jfbM1 LYS 93 HD2 -0.11 -0.14 0.07 -0.04 1.69 1.46 2jfbM1 LYS 93 HD3 -0.16 -0.08 0.01 -0.04 1.68 1.41 2jfbM1 LYS 93 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 2jfbM1 LYS 93 HE3 -0.05 0.25 -0.01 -0.04 2.99 3.14 2jfbM1 GLY 94 H -0.02 -0.05 0.23 -0.55 8.43 8.05 2jfbM1 GLY 94 HA2 -0.05 0.22 0.78 -0.51 4.01 4.44 2jfbM1 GLY 94 HA3 -0.02 -0.11 0.45 -0.51 4.01 3.82 2jfbM1 SER 95 H -0.02 0.08 0.21 -0.55 8.46 8.18 2jfbM1 SER 95 HA -0.01 0.21 0.64 -0.75 4.49 4.57 2jfbM1 SER 95 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2jfbM1 SER 95 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 2jfbM1 THR 96 H 0.02 -0.08 0.01 -0.55 8.28 7.68 2jfbM1 THR 96 HA 0.04 0.34 0.88 -0.75 4.39 4.90 2jfbM1 THR 96 HB 0.06 -0.02 0.19 -0.04 4.32 4.52 2jfbM1 THR 96 HG23 0.01 0.04 -0.02 -0.04 1.22 1.20 2jfbM1 MET 97 H 0.11 0.24 0.13 -0.55 8.47 8.40 2jfbM1 MET 97 HA 0.09 0.17 0.55 -0.75 4.52 4.58 2jfbM1 MET 97 HB2 0.26 0.04 0.09 -0.04 2.15 2.50 2jfbM1 MET 97 HB3 0.22 -0.01 0.17 -0.04 2.03 2.37 2jfbM1 MET 97 HG2 0.10 0.01 0.04 -0.04 2.63 2.73 2jfbM1 MET 97 HG3 0.17 0.07 0.04 -0.04 2.56 2.80 2jfbM1 MET 97 HE3 0.04 0.01 -0.21 -0.04 2.10 1.90 2jfbM1 HIS 98 H 0.20 0.04 -0.48 -0.55 8.41 7.63 2jfbM1 HIS 98 HA 0.10 0.11 0.36 -0.75 4.63 4.45 2jfbM1 HIS 98 HB2 0.01 0.04 0.08 -0.04 3.26 3.35 2jfbM1 HIS 98 HB3 0.02 -0.05 0.07 -0.04 3.20 3.20 2jfbM1 HIS 98 HD2 -0.04 0.05 0.01 -0.04 6.97 6.94 2jfbM1 HIS 98 HE1 -0.16 -0.03 -0.02 -0.04 7.75 7.50 2jfbM1 PHE 99 H 0.27 0.14 -0.14 -0.55 8.34 8.06 2jfbM1 PHE 99 HA -0.04 0.03 0.31 -0.75 4.62 4.16 2jfbM1 PHE 99 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 2jfbM1 PHE 99 HB3 -0.01 0.04 0.08 -0.04 3.06 3.13 2jfbM1 PHE 99 HD2 -0.02 -0.04 -0.32 -0.04 7.28 6.86 2jfbM1 PHE 99 HE2 -0.01 0.09 -0.16 -0.04 7.38 7.27 2jfbM1 PHE 99 HZ 0.01 0.07 -0.35 -0.04 7.32 7.00 2jfbM1 GLU 100 H 0.06 0.13 -0.30 -0.55 8.60 7.95 2jfbM1 GLU 100 HA -0.36 0.06 0.28 -0.75 4.29 3.51 2jfbM1 GLU 100 HB2 -0.34 0.08 0.15 -0.04 2.09 1.94 2jfbM1 GLU 100 HB3 -0.50 0.04 -0.02 -0.04 1.99 1.47 2jfbM1 GLU 100 HG2 -0.10 0.05 0.02 -0.04 2.34 2.26 2jfbM1 GLU 100 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 2jfbM1 TYR 101 H -0.12 0.43 -0.04 -0.55 8.29 8.01 2jfbM1 TYR 101 HA -0.04 0.07 0.45 -0.75 4.56 4.29 2jfbM1 TYR 101 HB2 -0.05 0.03 0.09 -0.04 3.06 3.09 2jfbM1 TYR 101 HB3 -0.01 0.01 0.06 -0.04 2.98 2.99 2jfbM1 TYR 101 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.13 2jfbM1 TYR 101 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 2jfbM1 ILE 102 H -0.12 0.55 -0.09 -0.55 8.25 8.03 2jfbM1 ILE 102 HA 0.12 0.05 0.56 -0.75 4.18 4.15 2jfbM1 ILE 102 HB -0.25 0.09 0.07 -0.04 1.89 1.76 2jfbM1 ILE 102 HG12 -0.56 0.18 0.07 -0.04 1.49 1.14 2jfbM1 ILE 102 HG13 -1.00 -0.09 -0.04 -0.04 1.21 0.04 2jfbM1 ILE 102 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.75 2jfbM1 ILE 102 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 2jfbM1 CYS 103 H -0.27 0.62 -0.06 -0.55 8.50 8.24 2jfbM1 CYS 103 HA -0.10 -0.01 0.37 -0.75 4.58 4.09 2jfbM1 CYS 103 HB2 -0.45 0.13 0.14 -0.04 2.97 2.75 2jfbM1 CYS 103 HB3 -0.23 -0.00 -0.05 -0.04 2.97 2.65 2jfbM1 ASP 104 H -0.10 0.50 -0.12 -0.55 8.40 8.13 2jfbM1 ASP 104 HA 0.03 0.04 0.30 -0.75 4.63 4.24 2jfbM1 ASP 104 HB2 -0.06 0.12 0.15 -0.04 2.71 2.87 2jfbM1 ASP 104 HB3 0.03 0.00 0.14 -0.04 2.70 2.83 2jfbM1 SER 105 H 0.05 0.43 -0.12 -0.55 8.46 8.27 2jfbM1 SER 105 HA 0.04 0.06 0.45 -0.75 4.49 4.28 2jfbM1 SER 105 HB2 0.00 -0.02 0.07 -0.04 3.95 3.95 2jfbM1 SER 105 HB3 0.08 0.02 0.14 -0.04 3.93 4.12 2jfbM1 THR 106 H -0.01 0.49 -0.15 -0.55 8.28 8.07 2jfbM1 THR 106 HA -0.11 0.01 0.45 -0.75 4.39 4.00 2jfbM1 THR 106 HB 0.01 0.07 0.08 -0.04 4.32 4.44 2jfbM1 THR 106 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 2jfbM1 THR 107 H 0.04 0.60 -0.16 -0.55 8.28 8.22 2jfbM1 THR 107 HA 0.15 0.00 0.36 -0.75 4.39 4.15 2jfbM1 THR 107 HB -0.09 0.08 0.11 -0.04 4.32 4.38 2jfbM1 THR 107 HG23 -0.55 -0.02 -0.03 -0.04 1.22 0.58 2jfbM1 HIS 108 H 0.11 0.43 -0.14 -0.55 8.41 8.27 2jfbM1 HIS 108 HA -0.05 0.05 0.45 -0.75 4.63 4.33 2jfbM1 HIS 108 HB2 -0.03 0.10 0.21 -0.04 3.26 3.50 2jfbM1 HIS 108 HB3 -0.03 -0.02 0.00 -0.04 3.20 3.11 2jfbM1 HIS 108 HD2 -0.03 -0.00 0.03 -0.04 6.97 6.92 2jfbM1 HIS 108 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 2jfbM1 GLN 109 H 0.04 0.52 -0.09 -0.55 8.47 8.39 2jfbM1 GLN 109 HA 0.04 0.05 0.52 -0.75 4.36 4.22 2jfbM1 GLN 109 HB2 -0.05 0.18 0.18 -0.04 2.15 2.42 2jfbM1 GLN 109 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.89 2jfbM1 GLN 109 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 2jfbM1 GLN 109 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.28 2jfbM1 GLN 109 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 2jfbM1 GLN 109 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2jfbM1 LEU 110 H 0.02 0.58 -0.08 -0.55 8.37 8.34 2jfbM1 LEU 110 HA 0.02 0.04 0.54 -0.75 4.35 4.20 2jfbM1 LEU 110 HB2 0.13 0.10 0.12 -0.04 1.64 1.95 2jfbM1 LEU 110 HB3 0.09 0.01 -0.05 -0.04 1.64 1.66 2jfbM1 LEU 110 HG 0.02 0.09 0.03 -0.04 1.64 1.74 2jfbM1 LEU 110 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.76 2jfbM1 LEU 110 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 2jfbM1 MET 111 H -0.01 0.40 -0.25 -0.55 8.47 8.07 2jfbM1 MET 111 HA -0.01 0.08 0.56 -0.75 4.52 4.40 2jfbM1 MET 111 HB2 -0.13 0.00 0.15 -0.04 2.15 2.13 2jfbM1 MET 111 HB3 -0.06 0.14 0.25 -0.04 2.03 2.32 2jfbM1 MET 111 HG2 -0.08 -0.05 0.01 -0.04 2.63 2.48 2jfbM1 MET 111 HG3 0.06 0.01 -0.22 -0.04 2.56 2.37 2jfbM1 MET 111 HE3 -0.10 -0.01 0.03 -0.04 2.10 1.98 2jfbM1 LYS 112 H 0.06 0.50 -0.01 -0.55 8.42 8.42 2jfbM1 LYS 112 HA 0.23 0.04 0.48 -0.75 4.32 4.32 2jfbM1 LYS 112 HB2 0.06 0.05 0.16 -0.04 1.87 2.10 2jfbM1 LYS 112 HB3 0.07 -0.05 0.06 -0.04 1.79 1.83 2jfbM1 LYS 112 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 2jfbM1 LYS 112 HG3 0.06 0.13 0.12 -0.04 1.46 1.73 2jfbM1 LYS 112 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.57 2jfbM1 LYS 112 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2jfbM1 LYS 112 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 2jfbM1 LYS 112 HE3 0.12 0.00 -0.02 -0.04 2.99 3.05 2jfbM1 LEU 113 H 0.05 0.35 -0.45 -0.55 8.37 7.77 2jfbM1 LEU 113 HA 0.05 -0.05 0.37 -0.75 4.35 3.96 2jfbM1 LEU 113 HB2 0.02 0.25 0.27 -0.04 1.64 2.14 2jfbM1 LEU 113 HB3 0.00 0.12 0.03 -0.04 1.64 1.76 2jfbM1 LEU 113 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2jfbM1 LEU 113 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2jfbM1 LEU 113 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2jfbM1 ASN 114 H -0.01 0.34 -0.36 -0.55 8.53 7.96 2jfbM1 ASN 114 HA -0.14 0.23 0.54 -0.75 4.76 4.64 2jfbM1 ASN 114 HB2 -0.36 0.14 0.15 -0.04 2.88 2.77 2jfbM1 ASN 114 HB3 -0.55 -0.02 -0.01 -0.04 2.79 2.18 2jfbM1 ASN 114 HD21 -0.05 0.05 0.20 -0.04 7.03 7.19 2jfbM1 ASN 114 HD22 -0.03 0.36 0.32 -0.04 7.74 8.35 2jfbM1 PHE 115 H 0.17 0.35 -0.19 -0.55 8.34 8.11 2jfbM1 PHE 115 HA -0.02 0.13 0.49 -0.75 4.62 4.46 2jfbM1 PHE 115 HB2 -0.02 0.07 0.09 -0.04 3.15 3.26 2jfbM1 PHE 115 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.04 2jfbM1 PHE 115 HD2 -0.03 0.05 0.07 -0.04 7.28 7.33 2jfbM1 PHE 115 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 2jfbM1 PHE 115 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 2jfbM1 GLU 116 H 0.11 0.23 -0.10 -0.55 8.60 8.29 2jfbM1 GLU 116 HA 0.06 0.08 0.53 -0.75 4.29 4.21 2jfbM1 GLU 116 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2jfbM1 GLU 116 HB3 0.04 -0.04 0.01 -0.04 1.99 1.97 2jfbM1 GLU 116 HG2 0.09 0.21 -0.03 -0.04 2.34 2.58 2jfbM1 GLU 116 HG3 0.05 -0.08 -0.07 -0.04 2.34 2.21 2jfbM1 LEU 117 H 0.00 0.53 -0.04 -0.55 8.37 8.32 2jfbM1 LEU 117 HA -0.01 0.09 0.61 -0.75 4.35 4.29 2jfbM1 LEU 117 HB2 -0.04 0.13 0.07 -0.04 1.64 1.77 2jfbM1 LEU 117 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 2jfbM1 LEU 117 HG -0.00 0.01 0.03 -0.04 1.64 1.63 2jfbM1 LEU 117 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2jfbM1 LEU 117 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2jfbM1 GLY 118 H -0.03 0.17 -0.31 -0.55 8.43 7.72 2jfbM1 GLY 118 HA2 -0.05 0.01 0.27 -0.51 4.01 3.74 2jfbM1 GLY 118 HA3 -0.03 0.05 0.44 -0.51 4.01 3.96 2jfbM1 ILE 119 H -0.07 0.04 -0.27 -0.55 8.25 7.41 2jfbM1 ILE 119 HA -0.06 0.24 0.77 -0.75 4.18 4.37 2jfbM1 ILE 119 HB -0.06 0.17 -0.13 -0.04 1.89 1.84 2jfbM1 ILE 119 HG12 -0.06 0.00 -0.21 -0.04 1.49 1.18 2jfbM1 ILE 119 HG13 -0.06 -0.10 -0.26 -0.04 1.21 0.74 2jfbM1 ILE 119 HG23 -0.05 0.07 -0.14 -0.04 0.93 0.77 2jfbM1 ILE 119 HD13 -0.07 -0.01 -0.30 -0.04 0.88 0.45 2jfbM1 PRO 120 HA -0.11 -0.02 0.54 -0.51 4.44 4.34 2jfbM1 PRO 120 HB2 -0.05 -0.06 -0.05 -0.04 2.28 2.08 2jfbM1 PRO 120 HB3 -0.06 0.02 0.03 -0.04 2.02 1.98 2jfbM1 PRO 120 HG2 -0.05 -0.02 0.19 -0.04 2.03 2.12 2jfbM1 PRO 120 HG3 -0.04 0.05 -0.24 -0.04 2.03 1.76 2jfbM1 PRO 120 HD2 -0.05 0.39 0.34 -0.04 3.68 4.32 2jfbM1 PRO 120 HD3 -0.05 0.15 0.12 -0.04 3.65 3.82 2jfbM1 VAL 121 H -0.08 0.16 0.22 -0.55 8.24 7.98 2jfbM1 VAL 121 HA -0.04 0.22 0.94 -0.75 4.13 4.49 2jfbM1 VAL 121 HB -0.04 0.02 0.20 -0.04 2.12 2.26 2jfbM1 VAL 121 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.77 2jfbM1 VAL 121 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.70 2jfbM1 ILE 122 H -0.04 0.67 0.27 -0.55 8.25 8.60 2jfbM1 ILE 122 HA -0.02 0.05 0.59 -0.75 4.18 4.04 2jfbM1 ILE 122 HB -0.03 -0.02 0.10 -0.04 1.89 1.89 2jfbM1 ILE 122 HG12 -0.02 0.12 -0.10 -0.04 1.49 1.45 2jfbM1 ILE 122 HG13 0.02 0.02 -0.10 -0.04 1.21 1.11 2jfbM1 ILE 122 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2jfbM1 ILE 122 HD13 -0.01 0.00 -0.30 -0.04 0.88 0.53 2jfbM1 PHE 123 H 0.03 0.15 0.17 -0.55 8.34 8.13 2jfbM1 PHE 123 HA -0.26 0.05 0.47 -0.75 4.62 4.13 2jfbM1 PHE 123 HB2 -0.13 0.08 0.13 -0.04 3.15 3.19 2jfbM1 PHE 123 HB3 -0.14 -0.01 0.22 -0.04 3.06 3.09 2jfbM1 PHE 123 HD2 -0.10 0.03 0.00 -0.04 7.28 7.18 2jfbM1 PHE 123 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 2jfbM1 PHE 123 HZ -0.07 -0.06 -0.04 -0.04 7.32 7.11 2jfbM1 GLY 124 H -0.74 0.41 0.29 -0.55 8.43 7.84 2jfbM1 GLY 124 HA2 -3.20 0.13 0.76 -0.51 4.01 1.20 2jfbM1 GLY 124 HA3 -1.34 0.06 0.31 -0.51 4.01 2.52 2jfbM1 VAL 125 H -1.63 0.14 -0.17 -0.55 8.24 6.04 2jfbM1 VAL 125 HA -0.33 0.20 1.02 -0.75 4.13 4.26 2jfbM1 VAL 125 HB -0.90 0.01 0.01 -0.04 2.12 1.20 2jfbM1 VAL 125 HG13 -0.09 -0.03 -0.24 -0.04 0.97 0.56 2jfbM1 VAL 125 HG23 -0.42 -0.01 -0.15 -0.04 0.95 0.34 2jfbM1 LEU 126 H -0.02 0.60 0.37 -0.55 8.37 8.78 2jfbM1 LEU 126 HA 0.10 0.17 0.83 -0.75 4.35 4.70 2jfbM1 LEU 126 HB2 0.09 -0.08 0.22 -0.04 1.64 1.83 2jfbM1 LEU 126 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.58 2jfbM1 LEU 126 HG 0.34 0.08 -0.09 -0.04 1.64 1.94 2jfbM1 LEU 126 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 2jfbM1 LEU 126 HD23 0.08 0.03 -0.05 -0.04 0.89 0.91 2jfbM1 THR 127 H 0.13 0.24 0.06 -0.55 8.28 8.16 2jfbM1 THR 127 HA 0.26 0.22 0.95 -0.75 4.39 5.07 2jfbM1 THR 127 HB 0.13 -0.01 0.02 -0.04 4.32 4.41 2jfbM1 THR 127 HG23 0.07 0.02 -0.21 -0.04 1.22 1.05 2jfbM1 CYS 128 H 0.22 0.66 0.19 -0.55 8.50 9.02 2jfbM1 CYS 128 HA 0.06 0.19 0.86 -0.75 4.58 4.94 2jfbM1 CYS 128 HB2 0.03 0.03 -0.02 -0.04 2.97 2.97 2jfbM1 CYS 128 HB3 -0.01 -0.08 0.08 -0.04 2.97 2.92 2jfbM1 LEU 129 H -0.05 0.15 0.22 -0.55 8.37 8.15 2jfbM1 LEU 129 HA -0.33 0.10 0.75 -0.75 4.35 4.12 2jfbM1 LEU 129 HB2 -0.06 -0.05 0.17 -0.04 1.64 1.65 2jfbM1 LEU 129 HB3 -0.10 0.06 0.08 -0.04 1.64 1.63 2jfbM1 LEU 129 HG -0.04 -0.00 0.05 -0.04 1.64 1.61 2jfbM1 LEU 129 HD13 -0.02 0.01 0.04 -0.04 0.93 0.93 2jfbM1 LEU 129 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 2jfbM1 THR 130 H -0.06 0.04 0.12 -0.55 8.28 7.84 2jfbM1 THR 130 HA -0.06 0.36 0.93 -0.75 4.39 4.87 2jfbM1 THR 130 HB -0.03 -0.09 0.15 -0.04 4.32 4.32 2jfbM1 THR 130 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.10 2jfbM1 ASP 131 H -0.02 0.28 0.15 -0.55 8.40 8.26 2jfbM1 ASP 131 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2jfbM1 ASP 131 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 2jfbM1 ASP 131 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2jfbM1 GLU 132 H -0.01 0.07 -0.20 -0.55 8.60 7.91 2jfbM1 GLU 132 HA -0.01 0.15 0.45 -0.75 4.29 4.12 2jfbM1 GLU 132 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.04 2jfbM1 GLU 132 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 2jfbM1 GLU 132 HG2 -0.01 -0.14 0.07 -0.04 2.34 2.22 2jfbM1 GLU 132 HG3 -0.01 0.11 0.02 -0.04 2.34 2.42 2jfbM1 GLN 133 H -0.01 0.09 -0.23 -0.55 8.47 7.77 2jfbM1 GLN 133 HA -0.02 0.14 0.42 -0.75 4.36 4.14 2jfbM1 GLN 133 HB2 -0.01 0.03 0.13 -0.04 2.15 2.25 2jfbM1 GLN 133 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 2jfbM1 GLN 133 HG2 -0.01 0.11 0.04 -0.04 2.40 2.51 2jfbM1 GLN 133 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.30 2jfbM1 GLN 133 HE21 -0.01 0.04 0.06 -0.04 6.97 7.03 2jfbM1 GLN 133 HE22 -0.00 0.08 0.03 -0.04 7.69 7.75 2jfbM1 ALA 134 H -0.01 0.19 -0.30 -0.55 8.40 7.73 2jfbM1 ALA 134 HA -0.02 0.11 0.44 -0.75 4.34 4.12 2jfbM1 ALA 134 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2jfbM1 GLU 135 H -0.01 0.30 -0.27 -0.55 8.60 8.08 2jfbM1 GLU 135 HA -0.01 0.07 0.45 -0.75 4.29 4.04 2jfbM1 GLU 135 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2jfbM1 GLU 135 HB3 -0.01 -0.00 -0.07 -0.04 1.99 1.88 2jfbM1 GLU 135 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2jfbM1 GLU 135 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 2jfbM1 ALA 136 H -0.02 0.44 -0.13 -0.55 8.40 8.14 2jfbM1 ALA 136 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2jfbM1 ALA 136 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2jfbM1 ARG 137 H -0.07 0.35 -0.24 -0.55 8.46 7.95 2jfbM1 ARG 137 HA -0.13 0.19 0.63 -0.75 4.34 4.28 2jfbM1 ARG 137 HB2 -0.17 0.07 0.16 -0.04 1.90 1.92 2jfbM1 ARG 137 HB3 -0.51 -0.05 0.15 -0.04 1.80 1.35 2jfbM1 ARG 137 HG2 -0.71 0.01 0.09 -0.04 1.67 1.01 2jfbM1 ARG 137 HG3 -0.16 -0.04 0.03 -0.04 1.67 1.46 2jfbM1 ARG 137 HD2 -0.10 0.11 -0.02 -0.04 3.22 3.16 2jfbM1 ARG 137 HD3 -0.19 -0.04 -0.00 -0.04 3.22 2.94 2jfbM1 ALA 138 H -0.05 0.23 -0.68 -0.55 8.40 7.35 2jfbM1 ALA 138 HA -0.08 0.01 0.84 -0.75 4.34 4.36 2jfbM1 ALA 138 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2jfbM1 GLY 139 H -0.04 0.39 -0.40 -0.55 8.43 7.83 2jfbM1 GLY 139 HA2 -0.01 0.19 0.18 -0.51 4.01 3.86 2jfbM1 GLY 139 HA3 -0.02 -0.03 0.28 -0.51 4.01 3.73 2jfbM1 LEU 140 H -0.02 0.36 -0.11 -0.55 8.37 8.06 2jfbM1 LEU 140 HA -0.01 0.16 0.40 -0.75 4.35 4.15 2jfbM1 LEU 140 HB2 -0.01 0.01 -0.00 -0.04 1.64 1.60 2jfbM1 LEU 140 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 2jfbM1 LEU 140 HG -0.01 0.09 -0.15 -0.04 1.64 1.53 2jfbM1 LEU 140 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2jfbM1 LEU 140 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2jfbM1 ILE 141 H -0.01 0.13 -0.31 -0.55 8.25 7.52 2jfbM1 ILE 141 HA -0.00 0.16 0.96 -0.75 4.18 4.54 2jfbM1 ILE 141 HB -0.00 -0.02 -0.15 -0.04 1.89 1.68 2jfbM1 ILE 141 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.20 2jfbM1 ILE 141 HG13 0.00 0.02 -0.01 -0.04 1.21 1.17 2jfbM1 ILE 141 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2jfbM1 ILE 141 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2jfbM1 GLU 142 H 0.00 0.14 0.06 -0.55 8.60 8.26 2jfbM1 GLU 142 HA 0.00 0.07 0.29 -0.75 4.29 3.90 2jfbM1 GLU 142 HB2 0.00 -0.02 -0.24 -0.04 2.09 1.79 2jfbM1 GLU 142 HB3 0.00 -0.39 0.16 -0.04 1.99 1.72 2jfbM1 GLU 142 HG2 0.00 0.06 0.05 -0.04 2.34 2.40 2jfbM1 GLU 142 HG3 0.00 -0.01 0.04 -0.04 2.34 2.32 2jfbM1 GLY 143 H 0.01 0.07 0.02 -0.55 8.43 7.98 2jfbM1 GLY 143 HA2 0.01 0.26 0.79 -0.51 4.01 4.56 2jfbM1 GLY 143 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 2jfbM1 LYS 144 H 0.01 0.54 -0.21 -0.55 8.42 8.20 2jfbM1 LYS 144 HA 0.02 0.11 0.91 -0.75 4.32 4.60 2jfbM1 LYS 144 HB2 0.01 -0.06 -0.07 -0.04 1.87 1.71 2jfbM1 LYS 144 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 2jfbM1 LYS 144 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 2jfbM1 LYS 144 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2jfbM1 LYS 144 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2jfbM1 LYS 144 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 2jfbM1 LYS 144 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2jfbM1 LYS 144 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2jfbM1 MET 145 H 0.04 0.10 0.07 -0.55 8.47 8.14 2jfbM1 MET 145 HA 0.12 0.01 0.30 -0.75 4.52 4.19 2jfbM1 MET 145 HB2 -0.00 0.22 -0.04 -0.04 2.15 2.29 2jfbM1 MET 145 HB3 -0.03 -0.04 0.21 -0.04 2.03 2.13 2jfbM1 MET 145 HG2 0.06 0.03 0.03 -0.04 2.63 2.71 2jfbM1 MET 145 HG3 0.03 -0.08 -0.11 -0.04 2.56 2.36 2jfbM1 MET 145 HE3 0.10 0.01 0.02 -0.04 2.10 2.18 2jfbM1 HIS 146 H -0.14 0.25 0.25 -0.55 8.41 8.22 2jfbM1 HIS 146 HA -0.02 0.14 0.47 -0.75 4.63 4.46 2jfbM1 HIS 146 HB2 -0.07 -0.01 0.01 -0.04 3.26 3.16 2jfbM1 HIS 146 HB3 -0.04 0.16 -0.18 -0.04 3.20 3.09 2jfbM1 HIS 146 HD2 -0.25 0.07 -0.42 -0.04 6.97 6.32 2jfbM1 HIS 146 HE1 -0.13 -0.00 -0.05 -0.04 7.75 7.52 2jfbM1 ASN 147 H 0.04 0.20 0.05 -0.55 8.53 8.27 2jfbM1 ASN 147 HA -0.08 0.08 0.26 -0.75 4.76 4.27 2jfbM1 ASN 147 HB2 -0.03 0.16 -0.05 -0.04 2.88 2.92 2jfbM1 ASN 147 HB3 -0.04 -0.05 0.15 -0.04 2.79 2.82 2jfbM1 ASN 147 HD21 -0.04 0.31 0.17 -0.04 7.03 7.43 2jfbM1 ASN 147 HD22 -0.03 0.00 0.05 -0.04 7.74 7.73 2jfbM1 HIS 148 H -0.11 0.77 0.35 -0.55 8.41 8.88 2jfbM1 HIS 148 HA -0.40 0.02 0.35 -0.75 4.63 3.86 2jfbM1 HIS 148 HB2 -0.60 0.11 0.19 -0.04 3.26 2.93 2jfbM1 HIS 148 HB3 -0.99 -0.01 0.06 -0.04 3.20 2.22 2jfbM1 HIS 148 HD2 -0.50 0.36 0.24 -0.04 6.97 7.02 2jfbM1 HIS 148 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 2jfbM1 GLY 149 H -0.45 0.11 -0.31 -0.55 8.43 7.23 2jfbM1 GLY 149 HA2 -0.41 0.08 0.43 -0.51 4.01 3.60 2jfbM1 GLY 149 HA3 -0.17 0.20 0.34 -0.51 4.01 3.88 2jfbM1 GLU 150 H -0.15 0.34 -0.24 -0.55 8.60 8.00 2jfbM1 GLU 150 HA 0.01 0.14 0.33 -0.75 4.29 4.02 2jfbM1 GLU 150 HB2 -0.04 0.13 0.08 -0.04 2.09 2.22 2jfbM1 GLU 150 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2jfbM1 GLU 150 HG2 0.00 0.20 0.07 -0.04 2.34 2.57 2jfbM1 GLU 150 HG3 -0.03 -0.08 0.06 -0.04 2.34 2.26 2jfbM1 ASP 151 H -0.22 0.20 -0.28 -0.55 8.40 7.55 2jfbM1 ASP 151 HA -0.01 0.05 0.39 -0.75 4.63 4.32 2jfbM1 ASP 151 HB2 -0.35 0.21 0.11 -0.04 2.71 2.64 2jfbM1 ASP 151 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.65 2jfbM1 TRP 152 H -0.17 0.33 -0.31 -0.55 7.97 7.27 2jfbM1 TRP 152 HA 0.02 0.04 0.40 -0.75 4.62 4.33 2jfbM1 TRP 152 HB2 0.04 0.09 0.08 -0.04 3.23 3.39 2jfbM1 TRP 152 HB3 0.03 -0.02 -0.09 -0.04 3.23 3.11 2jfbM1 TRP 152 HD1 0.07 -0.07 -0.17 -0.04 7.22 7.01 2jfbM1 TRP 152 HE1 0.16 -0.06 0.00 -0.04 10.20 10.26 2jfbM1 TRP 152 HE3 0.02 0.03 -0.05 -0.04 7.59 7.55 2jfbM1 TRP 152 HZ2 0.06 -0.03 -0.14 -0.04 7.44 7.28 2jfbM1 TRP 152 HZ3 -0.01 -0.05 -0.04 -0.04 7.13 6.99 2jfbM1 TRP 152 HH2 -0.04 -0.07 -0.18 -0.04 7.19 6.86 2jfbM1 GLY 153 H 0.17 0.51 -0.04 -0.55 8.43 8.52 2jfbM1 GLY 153 HA2 0.11 0.04 0.43 -0.51 4.01 4.08 2jfbM1 GLY 153 HA3 0.11 0.09 0.33 -0.51 4.01 4.03 2jfbM1 ALA 154 H 0.09 0.53 -0.20 -0.55 8.40 8.28 2jfbM1 ALA 154 HA -0.34 0.07 0.38 -0.75 4.34 3.69 2jfbM1 ALA 154 HB3 0.12 0.02 0.06 -0.04 1.41 1.58 2jfbM1 ALA 155 H 0.04 0.45 -0.25 -0.55 8.40 8.10 2jfbM1 ALA 155 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 2jfbM1 ALA 155 HB3 0.08 0.02 0.09 -0.04 1.41 1.57 2jfbM1 ALA 156 H -0.01 0.53 -0.24 -0.55 8.40 8.13 2jfbM1 ALA 156 HA -0.05 0.01 0.34 -0.75 4.34 3.89 2jfbM1 ALA 156 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 2jfbM1 VAL 157 H -0.21 0.37 -0.30 -0.55 8.24 7.55 2jfbM1 VAL 157 HA -0.14 0.05 0.37 -0.75 4.13 3.66 2jfbM1 VAL 157 HB -0.73 0.11 0.07 -0.04 2.12 1.53 2jfbM1 VAL 157 HG13 -0.18 -0.00 -0.27 -0.04 0.97 0.48 2jfbM1 VAL 157 HG23 -0.13 0.05 -0.02 -0.04 0.95 0.81 2jfbM1 GLU 158 H -0.42 0.46 -0.14 -0.55 8.60 7.96 2jfbM1 GLU 158 HA -0.85 0.02 0.41 -0.75 4.29 3.12 2jfbM1 GLU 158 HB2 -0.96 0.04 0.09 -0.04 2.09 1.22 2jfbM1 GLU 158 HB3 -0.38 0.07 0.17 -0.04 1.99 1.80 2jfbM1 GLU 158 HG2 -0.31 -0.00 -0.23 -0.04 2.34 1.76 2jfbM1 GLU 158 HG3 -0.88 -0.05 0.02 -0.04 2.34 1.40 2jfbM1 MET 159 H -0.16 0.68 -0.04 -0.55 8.47 8.41 2jfbM1 MET 159 HA 0.03 -0.01 0.36 -0.75 4.52 4.14 2jfbM1 MET 159 HB2 -0.05 0.11 0.07 -0.04 2.15 2.24 2jfbM1 MET 159 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 2jfbM1 MET 159 HG2 -0.05 0.09 0.08 -0.04 2.63 2.72 2jfbM1 MET 159 HG3 -0.02 -0.07 -0.02 -0.04 2.56 2.41 2jfbM1 MET 159 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2jfbM1 ALA 160 H -0.09 0.28 -0.55 -0.55 8.40 7.49 2jfbM1 ALA 160 HA -0.01 0.16 0.71 -0.75 4.34 4.45 2jfbM1 ALA 160 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 2jfbM1 THR 161 H -0.07 0.23 -0.25 -0.55 8.28 7.64 2jfbM1 THR 161 HA 0.00 0.23 1.12 -0.75 4.39 4.99 2jfbM1 THR 161 HB 0.04 -0.10 0.01 -0.04 4.32 4.22 2jfbM1 THR 161 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 2jfbM1 LYS 162 H -0.14 0.51 0.21 -0.55 8.42 8.44 2jfbM1 LYS 162 HA -0.07 0.06 0.24 -0.75 4.32 3.80 2jfbM1 LYS 162 HB2 -0.19 -0.04 0.16 -0.04 1.87 1.76 2jfbM1 LYS 162 HB3 -0.03 0.01 0.16 -0.04 1.79 1.89 2jfbM1 LYS 162 HG2 -0.37 0.15 0.01 -0.04 1.46 1.21 2jfbM1 LYS 162 HG3 -1.20 0.01 -0.15 -0.04 1.46 0.08 2jfbM1 LYS 162 HD2 -0.56 -0.03 -0.06 -0.04 1.69 1.01 2jfbM1 LYS 162 HD3 -0.66 -0.02 -0.03 -0.04 1.68 0.92 2jfbM1 LYS 162 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 2jfbM1 LYS 162 HE3 -0.12 -0.00 -0.02 -0.04 2.99 2.81 2jfbM1 PHE 163 H 0.02 0.11 -0.50 -0.55 8.34 7.41 2jfbM1 PHE 163 HA 0.01 0.19 0.90 -0.75 4.62 4.96 2jfbM1 PHE 163 HB2 -0.02 0.07 -0.03 -0.04 3.15 3.14 2jfbM1 PHE 163 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.14 2jfbM1 PHE 163 HD2 -0.02 0.08 -0.00 -0.04 7.28 7.30 2jfbM1 PHE 163 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 2jfbM1 PHE 163 HZ -0.00 -0.05 -0.04 -0.04 7.32 7.19 2jfbM1 ASN 164 H 0.04 0.40 -0.22 -0.55 8.53 8.21 2jfbM1 ASN 164 HA 0.06 0.12 0.32 -0.75 4.76 4.50 2jfbM1 ASN 164 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 2jfbM1 ASN 164 HB3 0.02 -0.05 0.09 -0.04 2.79 2.82 2jfbM1 ASN 164 HD21 0.01 0.37 0.26 -0.04 7.03 7.63 2jfbM1 ASN 164 HD22 0.01 -0.10 0.14 -0.04 7.74 7.75