============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 30 0.840 21.097 47.559 29.095 -99.200 -91.000 PHE 36 1.000 21.558 35.641 8.308 -99.200 -91.000 HIS 41 0.900 13.098 29.975 14.446 -99.200 -91.000 HIS 42 0.900 15.504 26.754 16.194 -99.200 -91.000 PHE 55 1.000 29.315 41.792 30.366 -99.200 -91.000 PHE 76 1.000 30.490 27.108 11.244 -99.200 -91.000 PHE 96 1.000 32.501 46.789 29.990 -99.200 -91.000 TYR 114 0.840 19.850 55.407 14.645 -99.200 -91.000 HIS 120 0.900 19.214 67.781 17.199 -99.200 -91.000 HIS 128 0.900 29.581 45.418 10.200 -99.200 -91.000 HIS 143 0.900 17.088 61.326 1.326 -99.200 -91.000 TRP 147 1.040 13.374 54.478 -0.681 -99.200 -91.000 TRP6 147 1.020 12.126 53.375 0.995 -99.200 -91.000 HIS 148 0.900 22.287 49.642 -3.053 -99.200 -91.000 HIS 152 0.900 16.272 45.110 4.402 -99.200 -91.000 HIS 163 0.900 37.535 35.881 10.282 -99.200 -91.000 PHE 169 1.000 31.557 52.009 17.800 -99.200 -91.000 PHE 187 1.000 15.512 54.610 11.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jfsA1 ALA 2 HA 0.01 0.00 0.16 -0.75 4.34 3.76 2jfsA1 ALA 2 HB3 0.01 -0.03 -0.12 -0.04 1.41 1.23 2jfsA1 SER 3 H 0.01 0.50 0.14 -0.55 8.46 8.57 2jfsA1 SER 3 HA 0.03 0.23 0.61 -0.75 4.49 4.59 2jfsA1 SER 3 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 2jfsA1 SER 3 HB3 0.03 0.05 0.02 -0.04 3.93 3.98 2jfsA1 VAL 4 H 0.03 0.18 0.10 -0.55 8.24 8.00 2jfsA1 VAL 4 HA -0.02 0.18 0.68 -0.75 4.13 4.22 2jfsA1 VAL 4 HB 0.07 0.02 0.10 -0.04 2.12 2.26 2jfsA1 VAL 4 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 2jfsA1 VAL 4 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 2jfsA1 LEU 5 H -0.02 0.72 0.43 -0.55 8.37 8.95 2jfsA1 LEU 5 HA 0.01 0.00 0.73 -0.75 4.35 4.33 2jfsA1 LEU 5 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.56 2jfsA1 LEU 5 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.54 2jfsA1 LEU 5 HG -0.00 -0.04 -0.24 -0.04 1.64 1.32 2jfsA1 LEU 5 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2jfsA1 LEU 5 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2jfsA1 SER 6 H -0.02 0.41 0.31 -0.55 8.46 8.61 2jfsA1 SER 6 HA 0.01 0.00 0.77 -0.75 4.49 4.51 2jfsA1 SER 6 HB2 -0.01 0.00 -0.27 -0.04 3.95 3.64 2jfsA1 SER 6 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.83 2jfsA1 ALA 7 H 0.02 0.34 0.25 -0.55 8.40 8.45 2jfsA1 ALA 7 HA -0.06 0.28 0.75 -0.75 4.34 4.56 2jfsA1 ALA 7 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2jfsA1 ALA 8 H -0.01 0.61 0.39 -0.55 8.40 8.84 2jfsA1 ALA 8 HA 0.03 0.13 0.66 -0.75 4.34 4.41 2jfsA1 ALA 8 HB3 0.00 0.03 -0.18 -0.04 1.41 1.22 2jfsA1 THR 9 H 0.02 0.28 0.24 -0.55 8.28 8.27 2jfsA1 THR 9 HA 0.03 0.29 1.03 -0.75 4.39 4.98 2jfsA1 THR 9 HB 0.04 0.03 0.07 -0.04 4.32 4.42 2jfsA1 THR 9 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 2jfsA1 ALA 10 H 0.02 0.63 0.39 -0.55 8.40 8.89 2jfsA1 ALA 10 HA 0.01 0.13 0.53 -0.75 4.34 4.26 2jfsA1 ALA 10 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 2jfsA1 THR 11 H 0.01 0.34 0.20 -0.55 8.28 8.28 2jfsA1 THR 11 HA 0.02 0.19 0.96 -0.75 4.39 4.80 2jfsA1 THR 11 HB 0.02 -0.03 -0.16 -0.04 4.32 4.11 2jfsA1 THR 11 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2jfsA1 ASP 12 H 0.02 0.52 0.27 -0.55 8.40 8.66 2jfsA1 ASP 12 HA 0.01 0.16 0.89 -0.75 4.63 4.93 2jfsA1 ASP 12 HB2 0.01 0.03 -0.21 -0.04 2.71 2.50 2jfsA1 ASP 12 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2jfsA1 GLN 13 H 0.00 0.22 0.14 -0.55 8.47 8.28 2jfsA1 GLN 13 HA 0.01 -0.07 0.48 -0.75 4.36 4.02 2jfsA1 GLN 13 HB2 -0.00 -0.08 0.05 -0.04 2.15 2.08 2jfsA1 GLN 13 HB3 -0.00 0.12 0.04 -0.04 2.02 2.14 2jfsA1 GLN 13 HG2 -0.01 0.29 -0.23 -0.04 2.40 2.41 2jfsA1 GLN 13 HG3 -0.01 -0.10 -0.36 -0.04 2.39 1.88 2jfsA1 GLN 13 HE21 -0.02 0.07 -0.25 -0.04 6.97 6.72 2jfsA1 GLN 13 HE22 -0.02 0.57 -0.20 -0.04 7.69 8.00 2jfsA1 GLY 14 H 0.00 -0.07 -0.18 -0.55 8.43 7.64 2jfsA1 GLY 14 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2jfsA1 GLY 14 HA3 0.01 0.29 0.65 -0.51 4.01 4.45 2jfsA1 PRO 15 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2jfsA1 PRO 15 HB2 -0.00 0.05 0.01 -0.04 2.28 2.30 2jfsA1 PRO 15 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 2jfsA1 PRO 15 HG2 0.00 0.20 0.02 -0.04 2.03 2.21 2jfsA1 PRO 15 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 2jfsA1 PRO 15 HD2 0.00 0.21 0.32 -0.04 3.68 4.17 2jfsA1 PRO 15 HD3 0.00 0.01 0.15 -0.04 3.65 3.78 2jfsA1 VAL 16 H 0.00 0.15 -0.28 -0.55 8.24 7.55 2jfsA1 VAL 16 HA -0.00 0.18 0.71 -0.75 4.13 4.27 2jfsA1 VAL 16 HB 0.00 0.08 0.08 -0.04 2.12 2.24 2jfsA1 VAL 16 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 2jfsA1 VAL 16 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.78 2jfsA1 ARG 17 H -0.00 0.13 -0.05 -0.55 8.46 7.99 2jfsA1 ARG 17 HA -0.01 0.00 0.42 -0.75 4.34 4.00 2jfsA1 ARG 17 HB2 -0.00 0.16 0.09 -0.04 1.90 2.11 2jfsA1 ARG 17 HB3 -0.00 0.00 0.16 -0.04 1.80 1.92 2jfsA1 ARG 17 HG2 0.00 0.14 0.01 -0.04 1.67 1.78 2jfsA1 ARG 17 HG3 0.01 -0.27 0.14 -0.04 1.67 1.51 2jfsA1 ARG 17 HD2 0.01 0.00 0.12 -0.04 3.22 3.31 2jfsA1 ARG 17 HD3 -0.00 0.00 0.07 -0.04 3.22 3.24 2jfsA1 GLU 18 H -0.02 0.08 0.20 -0.55 8.60 8.32 2jfsA1 GLU 18 HA -0.02 0.00 0.45 -0.75 4.29 3.97 2jfsA1 GLU 18 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 2jfsA1 GLU 18 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 2jfsA1 GLU 18 HG2 -0.02 -0.07 0.09 -0.04 2.34 2.30 2jfsA1 GLU 18 HG3 -0.05 -0.00 -0.17 -0.04 2.34 2.08 2jfsA1 ASN 19 H -0.04 0.12 -0.08 -0.55 8.53 7.99 2jfsA1 ASN 19 HA -0.06 0.23 0.48 -0.75 4.76 4.65 2jfsA1 ASN 19 HB2 -0.18 -0.04 0.08 -0.04 2.88 2.70 2jfsA1 ASN 19 HB3 -0.15 0.15 -0.04 -0.04 2.79 2.71 2jfsA1 ASN 19 HD21 -0.24 0.02 -0.08 -0.04 7.03 6.68 2jfsA1 ASN 19 HD22 -0.47 0.07 -0.07 -0.04 7.74 7.23 2jfsA1 ASN 20 H -0.06 0.26 0.10 -0.55 8.53 8.28 2jfsA1 ASN 20 HA 0.00 0.12 0.96 -0.75 4.76 5.09 2jfsA1 ASN 20 HB2 -0.00 0.02 -0.00 -0.04 2.88 2.85 2jfsA1 ASN 20 HB3 0.00 0.07 0.15 -0.04 2.79 2.97 2jfsA1 ASN 20 HD21 0.02 -0.08 -0.27 -0.04 7.03 6.66 2jfsA1 ASN 20 HD22 0.01 0.03 -0.20 -0.04 7.74 7.55 2jfsA1 GLN 21 H 0.03 0.17 0.12 -0.55 8.47 8.24 2jfsA1 GLN 21 HA 0.09 0.22 0.83 -0.75 4.36 4.75 2jfsA1 GLN 21 HB2 0.07 0.12 -0.01 -0.04 2.15 2.28 2jfsA1 GLN 21 HB3 0.08 -0.10 -0.21 -0.04 2.02 1.75 2jfsA1 GLN 21 HG2 0.08 -0.03 -0.21 -0.04 2.40 2.20 2jfsA1 GLN 21 HG3 0.00 0.01 -0.28 -0.04 2.39 2.08 2jfsA1 GLN 21 HE21 0.10 0.45 -0.03 -0.04 6.97 7.44 2jfsA1 GLN 21 HE22 0.20 -0.02 -0.12 -0.04 7.69 7.70 2jfsA1 ASP 22 H 0.04 -0.01 -0.06 -0.55 8.40 7.82 2jfsA1 ASP 22 HA 0.05 0.13 0.94 -0.75 4.63 5.00 2jfsA1 ASP 22 HB2 0.04 -0.02 -0.08 -0.04 2.71 2.60 2jfsA1 ASP 22 HB3 0.04 0.05 -0.07 -0.04 2.70 2.69 2jfsA1 ALA 23 H 0.04 0.60 0.38 -0.55 8.40 8.87 2jfsA1 ALA 23 HA 0.03 0.14 0.60 -0.75 4.34 4.35 2jfsA1 ALA 23 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 2jfsA1 CYS 24 H 0.02 0.27 0.14 -0.55 8.50 8.39 2jfsA1 CYS 24 HA 0.02 0.19 0.56 -0.75 4.58 4.60 2jfsA1 CYS 24 HB2 0.03 0.10 0.17 -0.04 2.97 3.24 2jfsA1 CYS 24 HB3 0.03 -0.05 -0.06 -0.04 2.97 2.85 2jfsA1 LEU 25 H 0.02 0.62 0.31 -0.55 8.37 8.77 2jfsA1 LEU 25 HA -0.02 0.13 0.73 -0.75 4.35 4.43 2jfsA1 LEU 25 HB2 -0.03 0.04 -0.25 -0.04 1.64 1.36 2jfsA1 LEU 25 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.46 2jfsA1 LEU 25 HG -0.14 0.05 -0.27 -0.04 1.64 1.24 2jfsA1 LEU 25 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.79 2jfsA1 LEU 25 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.61 2jfsA1 ALA 26 H -0.06 0.23 -0.04 -0.55 8.40 7.98 2jfsA1 ALA 26 HA -0.34 0.20 0.64 -0.75 4.34 4.08 2jfsA1 ALA 26 HB3 0.14 0.02 -0.03 -0.04 1.41 1.50 2jfsA1 ASP 27 H -0.51 0.76 0.07 -0.55 8.40 8.18 2jfsA1 ASP 27 HA -0.12 0.00 0.84 -0.75 4.63 4.59 2jfsA1 ASP 27 HB2 -0.08 0.00 -0.17 -0.04 2.71 2.42 2jfsA1 ASP 27 HB3 -0.12 0.00 0.09 -0.04 2.70 2.62 2jfsA1 GLY 28 H -0.08 0.23 0.06 -0.55 8.43 8.09 2jfsA1 GLY 28 HA2 -0.01 0.09 0.33 -0.51 4.01 3.92 2jfsA1 GLY 28 HA3 -0.02 0.07 0.45 -0.51 4.01 4.00 2jfsA1 ILE 29 H -0.00 0.18 0.23 -0.55 8.25 8.11 2jfsA1 ILE 29 HA 0.10 0.28 1.01 -0.75 4.18 4.81 2jfsA1 ILE 29 HB -0.04 -0.11 0.08 -0.04 1.89 1.79 2jfsA1 ILE 29 HG12 0.15 0.02 0.00 -0.04 1.49 1.62 2jfsA1 ILE 29 HG13 0.00 -0.00 -0.24 -0.04 1.21 0.93 2jfsA1 ILE 29 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 2jfsA1 ILE 29 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 2jfsA1 LEU 30 H -0.33 0.44 -0.06 -0.55 8.37 7.88 2jfsA1 LEU 30 HA -0.39 0.30 0.97 -0.75 4.35 4.48 2jfsA1 LEU 30 HB2 -0.88 -0.00 -0.04 -0.04 1.64 0.68 2jfsA1 LEU 30 HB3 -0.33 0.06 0.11 -0.04 1.64 1.44 2jfsA1 LEU 30 HG -0.31 -0.04 -0.43 -0.04 1.64 0.82 2jfsA1 LEU 30 HD13 -0.56 0.04 -0.14 -0.04 0.93 0.22 2jfsA1 LEU 30 HD23 -0.32 -0.01 -0.18 -0.04 0.89 0.34 2jfsA1 TYR 31 H -0.09 0.67 0.34 -0.55 8.29 8.66 2jfsA1 TYR 31 HA -0.08 0.26 0.84 -0.75 4.56 4.83 2jfsA1 TYR 31 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 2jfsA1 TYR 31 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.88 2jfsA1 TYR 31 HD2 -0.08 0.09 -0.18 -0.04 7.15 6.94 2jfsA1 TYR 31 HE2 -0.05 0.02 -0.22 -0.04 6.85 6.56 2jfsA1 ALA 32 H 0.03 0.62 0.36 -0.55 8.40 8.87 2jfsA1 ALA 32 HA 0.01 0.25 0.89 -0.75 4.34 4.73 2jfsA1 ALA 32 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 2jfsA1 VAL 33 H 0.02 0.61 0.34 -0.55 8.24 8.66 2jfsA1 VAL 33 HA 0.03 0.27 0.81 -0.75 4.13 4.49 2jfsA1 VAL 33 HB 0.04 0.00 -0.07 -0.04 2.12 2.04 2jfsA1 VAL 33 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.66 2jfsA1 VAL 33 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.62 2jfsA1 ALA 34 H 0.03 0.69 0.22 -0.55 8.40 8.81 2jfsA1 ALA 34 HA 0.04 0.15 0.65 -0.75 4.34 4.43 2jfsA1 ALA 34 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2jfsA1 ASP 35 H 0.08 0.14 0.07 -0.55 8.40 8.14 2jfsA1 ASP 35 HA 0.08 0.11 0.95 -0.75 4.63 5.01 2jfsA1 ASP 35 HB2 0.08 -0.07 0.07 -0.04 2.71 2.75 2jfsA1 ASP 35 HB3 0.11 -0.07 0.23 -0.04 2.70 2.93 2jfsA1 GLY 36 H 0.06 0.56 0.21 -0.55 8.43 8.72 2jfsA1 GLY 36 HA2 -0.03 0.13 0.90 -0.51 4.01 4.50 2jfsA1 GLY 36 HA3 0.00 0.27 0.46 -0.51 4.01 4.23 2jfsA1 PHE 37 H -0.40 0.69 0.47 -0.55 8.34 8.54 2jfsA1 PHE 37 HA 0.04 0.15 0.87 -0.75 4.62 4.93 2jfsA1 PHE 37 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 2jfsA1 PHE 37 HB3 0.05 0.05 -0.13 -0.04 3.06 2.99 2jfsA1 PHE 37 HD2 0.04 0.07 -0.24 -0.04 7.28 7.10 2jfsA1 PHE 37 HE2 0.04 0.02 -0.27 -0.04 7.38 7.13 2jfsA1 PHE 37 HZ 0.03 0.04 -0.23 -0.04 7.32 7.13 2jfsA1 GLY 38 H 0.22 0.14 0.17 -0.55 8.43 8.41 2jfsA1 GLY 38 HA2 0.14 0.12 0.42 -0.51 4.01 4.17 2jfsA1 GLY 38 HA3 0.08 0.29 0.94 -0.51 4.01 4.80 2jfsA1 ALA 39 H 0.04 0.27 0.08 -0.55 8.40 8.24 2jfsA1 ALA 39 HA 0.04 0.08 0.33 -0.75 4.34 4.04 2jfsA1 ALA 39 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 2jfsA1 ARG 40 H -0.03 0.12 -0.35 -0.55 8.46 7.65 2jfsA1 ARG 40 HA -0.29 0.20 0.81 -0.75 4.34 4.30 2jfsA1 ARG 40 HB2 -0.06 0.08 0.04 -0.04 1.90 1.92 2jfsA1 ARG 40 HB3 -0.13 -0.05 0.16 -0.04 1.80 1.74 2jfsA1 ARG 40 HG2 -0.10 0.06 -0.04 -0.04 1.67 1.54 2jfsA1 ARG 40 HG3 -0.01 -0.08 -0.33 -0.04 1.67 1.21 2jfsA1 ARG 40 HD2 0.05 0.04 -0.03 -0.04 3.22 3.24 2jfsA1 ARG 40 HD3 0.03 0.06 -0.00 -0.04 3.22 3.26 2jfsA1 GLY 41 H 0.01 0.57 -0.49 -0.55 8.43 7.97 2jfsA1 GLY 41 HA2 -0.15 0.16 0.43 -0.51 4.01 3.94 2jfsA1 GLY 41 HA3 -0.01 0.04 0.02 -0.51 4.01 3.55 2jfsA1 HIS 42 H 0.30 0.16 -0.35 -0.55 8.41 7.97 2jfsA1 HIS 42 HA -0.02 0.12 0.50 -0.75 4.63 4.48 2jfsA1 HIS 42 HB2 -0.02 0.06 0.01 -0.04 3.26 3.28 2jfsA1 HIS 42 HB3 -0.04 0.06 0.03 -0.04 3.20 3.20 2jfsA1 HIS 42 HD2 -0.07 0.03 -0.06 -0.04 6.97 6.82 2jfsA1 HIS 42 HE1 -0.24 0.33 0.16 -0.04 7.75 7.95 2jfsA1 HIS 43 H -0.85 0.14 -0.22 -0.55 8.41 6.94 2jfsA1 HIS 43 HA -0.14 0.05 0.48 -0.75 4.63 4.27 2jfsA1 HIS 43 HB2 -0.24 0.16 0.10 -0.04 3.26 3.25 2jfsA1 HIS 43 HB3 -0.14 0.02 0.01 -0.04 3.20 3.04 2jfsA1 HIS 43 HD2 -0.14 -0.02 -0.11 -0.04 6.97 6.66 2jfsA1 HIS 43 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 2jfsA1 ALA 44 H -0.09 0.37 -0.26 -0.55 8.40 7.88 2jfsA1 ALA 44 HA -0.03 0.06 0.38 -0.75 4.34 4.00 2jfsA1 ALA 44 HB3 -0.13 0.04 -0.09 -0.04 1.41 1.20 2jfsA1 SER 45 H -0.02 0.63 -0.03 -0.55 8.46 8.50 2jfsA1 SER 45 HA 0.00 0.01 0.35 -0.75 4.49 4.09 2jfsA1 SER 45 HB2 0.03 -0.07 -0.04 -0.04 3.95 3.83 2jfsA1 SER 45 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 2jfsA1 ALA 46 H 0.03 0.54 -0.27 -0.55 8.40 8.15 2jfsA1 ALA 46 HA 0.02 -0.02 0.28 -0.75 4.34 3.87 2jfsA1 ALA 46 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2jfsA1 THR 47 H 0.01 0.53 -0.26 -0.55 8.28 8.00 2jfsA1 THR 47 HA -0.00 -0.01 0.33 -0.75 4.39 3.95 2jfsA1 THR 47 HB -0.01 0.10 0.11 -0.04 4.32 4.48 2jfsA1 THR 47 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 2jfsA1 ALA 48 H 0.00 0.62 -0.22 -0.55 8.40 8.25 2jfsA1 ALA 48 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2jfsA1 ALA 48 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2jfsA1 LEU 49 H 0.01 0.55 -0.26 -0.55 8.37 8.13 2jfsA1 LEU 49 HA -0.00 0.01 0.29 -0.75 4.35 3.89 2jfsA1 LEU 49 HB2 0.01 0.13 -0.00 -0.04 1.64 1.74 2jfsA1 LEU 49 HB3 -0.01 -0.06 -0.14 -0.04 1.64 1.40 2jfsA1 LEU 49 HG 0.01 0.22 -0.09 -0.04 1.64 1.73 2jfsA1 LEU 49 HD13 0.01 -0.02 -0.50 -0.04 0.93 0.38 2jfsA1 LEU 49 HD23 -0.00 -0.02 -0.32 -0.04 0.89 0.50 2jfsA1 LYS 50 H 0.00 0.64 -0.12 -0.55 8.42 8.39 2jfsA1 LYS 50 HA 0.00 0.00 0.41 -0.75 4.32 3.98 2jfsA1 LYS 50 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 2jfsA1 LYS 50 HB3 0.00 0.00 0.15 -0.04 1.79 1.90 2jfsA1 LYS 50 HG2 0.00 0.01 -0.25 -0.04 1.46 1.19 2jfsA1 LYS 50 HG3 0.00 0.00 -0.04 -0.04 1.46 1.38 2jfsA1 LYS 50 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2jfsA1 LYS 50 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2jfsA1 LYS 50 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2jfsA1 LYS 50 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2jfsA1 THR 51 H 0.01 0.60 -0.24 -0.55 8.28 8.10 2jfsA1 THR 51 HA 0.01 0.05 0.42 -0.75 4.39 4.13 2jfsA1 THR 51 HB 0.01 0.09 0.13 -0.04 4.32 4.51 2jfsA1 THR 51 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 2jfsA1 LEU 52 H 0.01 0.59 -0.11 -0.55 8.37 8.31 2jfsA1 LEU 52 HA 0.04 0.06 0.34 -0.75 4.35 4.04 2jfsA1 LEU 52 HB2 0.00 0.10 0.01 -0.04 1.64 1.71 2jfsA1 LEU 52 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 2jfsA1 LEU 52 HG -0.04 -0.05 -0.31 -0.04 1.64 1.20 2jfsA1 LEU 52 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 2jfsA1 LEU 52 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.58 2jfsA1 SER 53 H 0.01 0.61 -0.19 -0.55 8.46 8.35 2jfsA1 SER 53 HA 0.06 0.00 0.32 -0.75 4.49 4.11 2jfsA1 SER 53 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2jfsA1 SER 53 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2jfsA1 ALA 54 H 0.03 0.53 -0.17 -0.55 8.40 8.24 2jfsA1 ALA 54 HA 0.03 0.05 0.44 -0.75 4.34 4.10 2jfsA1 ALA 54 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2jfsA1 GLY 55 H 0.05 0.51 -0.20 -0.55 8.43 8.25 2jfsA1 GLY 55 HA2 0.03 0.04 0.40 -0.51 4.01 3.97 2jfsA1 GLY 55 HA3 0.06 0.04 0.30 -0.51 4.01 3.91 2jfsA1 PHE 56 H 0.19 0.62 -0.08 -0.55 8.34 8.52 2jfsA1 PHE 56 HA 0.03 0.13 0.36 -0.75 4.62 4.38 2jfsA1 PHE 56 HB2 0.00 0.01 0.02 -0.04 3.15 3.13 2jfsA1 PHE 56 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 2jfsA1 PHE 56 HD2 0.02 0.02 -0.15 -0.04 7.28 7.12 2jfsA1 PHE 56 HE2 0.12 -0.02 -0.14 -0.04 7.38 7.30 2jfsA1 PHE 56 HZ -0.10 0.02 -0.19 -0.04 7.32 7.01 2jfsA1 ALA 57 H 0.10 0.51 -0.24 -0.55 8.40 8.23 2jfsA1 ALA 57 HA -0.04 -0.03 0.30 -0.75 4.34 3.81 2jfsA1 ALA 57 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 2jfsA1 ALA 58 H -0.02 0.27 -0.59 -0.55 8.40 7.51 2jfsA1 ALA 58 HA -0.04 0.09 0.58 -0.75 4.34 4.21 2jfsA1 ALA 58 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2jfsA1 ALA 59 H -0.13 0.28 -0.47 -0.55 8.40 7.53 2jfsA1 ALA 59 HA -0.10 0.11 0.53 -0.75 4.34 4.12 2jfsA1 ALA 59 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 2jfsA1 PRO 60 HA -1.33 0.10 0.41 -0.51 4.44 3.10 2jfsA1 PRO 60 HB2 -0.29 -0.07 0.18 -0.04 2.28 2.06 2jfsA1 PRO 60 HB3 -0.75 0.05 0.01 -0.04 2.02 1.29 2jfsA1 PRO 60 HG2 -0.12 -0.03 0.06 -0.04 2.03 1.90 2jfsA1 PRO 60 HG3 -0.18 0.12 0.03 -0.04 2.03 1.95 2jfsA1 PRO 60 HD2 -0.13 0.04 -0.03 -0.04 3.68 3.52 2jfsA1 PRO 60 HD3 -0.15 0.22 -0.14 -0.04 3.65 3.53 2jfsA1 ASP 61 H -0.07 0.46 0.16 -0.55 8.40 8.40 2jfsA1 ASP 61 HA -0.14 0.20 0.58 -0.75 4.63 4.51 2jfsA1 ASP 61 HB2 -0.18 -0.06 0.19 -0.04 2.71 2.62 2jfsA1 ASP 61 HB3 -0.10 0.17 -0.08 -0.04 2.70 2.65 2jfsA1 ARG 62 H -0.35 0.28 0.17 -0.55 8.46 8.01 2jfsA1 ARG 62 HA 0.14 0.07 0.32 -0.75 4.34 4.12 2jfsA1 ARG 62 HB2 -0.27 0.21 0.16 -0.04 1.90 1.96 2jfsA1 ARG 62 HB3 -0.12 -0.03 0.17 -0.04 1.80 1.78 2jfsA1 ARG 62 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.42 2jfsA1 ARG 62 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 2jfsA1 ARG 62 HD2 -0.04 0.12 0.01 -0.04 3.22 3.27 2jfsA1 ARG 62 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jfsA1 ASP 63 H -0.03 0.14 -0.05 -0.55 8.40 7.90 2jfsA1 ASP 63 HA 0.03 0.09 0.46 -0.75 4.63 4.45 2jfsA1 ASP 63 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 2jfsA1 ASP 63 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 2jfsA1 GLY 64 H 0.03 0.04 -0.33 -0.55 8.43 7.62 2jfsA1 GLY 64 HA2 0.03 0.02 0.44 -0.51 4.01 4.00 2jfsA1 GLY 64 HA3 0.02 0.43 0.41 -0.51 4.01 4.36 2jfsA1 LEU 65 H 0.25 0.57 -0.09 -0.55 8.37 8.55 2jfsA1 LEU 65 HA 0.33 0.01 0.42 -0.75 4.35 4.36 2jfsA1 LEU 65 HB2 0.54 0.01 0.02 -0.04 1.64 2.17 2jfsA1 LEU 65 HB3 0.28 0.16 0.13 -0.04 1.64 2.17 2jfsA1 LEU 65 HG 0.08 -0.00 -0.36 -0.04 1.64 1.32 2jfsA1 LEU 65 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.64 2jfsA1 LEU 65 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 2jfsA1 LEU 66 H 0.11 0.55 -0.04 -0.55 8.37 8.44 2jfsA1 LEU 66 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 2jfsA1 LEU 66 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 2jfsA1 LEU 66 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2jfsA1 LEU 66 HG 0.08 0.08 0.06 -0.04 1.64 1.82 2jfsA1 LEU 66 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2jfsA1 LEU 66 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jfsA1 GLU 67 H 0.06 0.61 -0.15 -0.55 8.60 8.57 2jfsA1 GLU 67 HA 0.03 0.02 0.55 -0.75 4.29 4.14 2jfsA1 GLU 67 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 2jfsA1 GLU 67 HB3 0.04 0.12 0.14 -0.04 1.99 2.25 2jfsA1 GLU 67 HG2 0.02 0.03 -0.02 -0.04 2.34 2.32 2jfsA1 GLU 67 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.10 2jfsA1 ALA 68 H 0.08 0.65 -0.18 -0.55 8.40 8.40 2jfsA1 ALA 68 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 2jfsA1 ALA 68 HB3 0.10 0.04 0.08 -0.04 1.41 1.58 2jfsA1 VAL 69 H 0.05 0.56 -0.26 -0.55 8.24 8.05 2jfsA1 VAL 69 HA 0.02 -0.03 0.46 -0.75 4.13 3.83 2jfsA1 VAL 69 HB 0.02 0.22 0.14 -0.04 2.12 2.46 2jfsA1 VAL 69 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 2jfsA1 VAL 69 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2jfsA1 GLN 70 H 0.02 0.51 -0.11 -0.55 8.47 8.35 2jfsA1 GLN 70 HA -0.00 0.02 0.48 -0.75 4.36 4.10 2jfsA1 GLN 70 HB2 0.02 0.15 0.21 -0.04 2.15 2.49 2jfsA1 GLN 70 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 2jfsA1 GLN 70 HG2 0.01 0.18 0.11 -0.04 2.40 2.66 2jfsA1 GLN 70 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 2jfsA1 GLN 70 HE21 -0.06 0.27 0.11 -0.04 6.97 7.26 2jfsA1 GLN 70 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 2jfsA1 GLN 71 H 0.02 0.61 -0.12 -0.55 8.47 8.44 2jfsA1 GLN 71 HA 0.03 0.00 0.49 -0.75 4.36 4.12 2jfsA1 GLN 71 HB2 0.03 0.00 0.12 -0.04 2.15 2.26 2jfsA1 GLN 71 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 2jfsA1 GLN 71 HG2 0.02 0.00 -0.01 -0.04 2.40 2.38 2jfsA1 GLN 71 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 2jfsA1 GLN 71 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 2jfsA1 GLN 71 HE22 0.02 0.03 -0.03 -0.04 7.69 7.68 2jfsA1 ALA 72 H 0.02 0.65 -0.23 -0.55 8.40 8.30 2jfsA1 ALA 72 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 2jfsA1 ALA 72 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2jfsA1 ASN 73 H 0.01 0.57 -0.17 -0.55 8.53 8.40 2jfsA1 ASN 73 HA 0.02 -0.10 0.45 -0.75 4.76 4.37 2jfsA1 ASN 73 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.95 2jfsA1 ASN 73 HB3 -0.01 0.26 0.18 -0.04 2.79 3.17 2jfsA1 ASN 73 HD21 -0.13 0.31 -0.18 -0.04 7.03 6.99 2jfsA1 ASN 73 HD22 -0.04 0.11 -0.12 -0.04 7.74 7.64 2jfsA1 LEU 74 H 0.03 0.46 -0.20 -0.55 8.37 8.12 2jfsA1 LEU 74 HA 0.13 0.06 0.32 -0.75 4.35 4.11 2jfsA1 LEU 74 HB2 0.04 0.04 0.18 -0.04 1.64 1.86 2jfsA1 LEU 74 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 2jfsA1 LEU 74 HG 0.03 0.15 0.07 -0.04 1.64 1.85 2jfsA1 LEU 74 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2jfsA1 LEU 74 HD23 0.07 0.00 0.03 -0.04 0.89 0.95 2jfsA1 ARG 75 H 0.04 0.58 -0.14 -0.55 8.46 8.38 2jfsA1 ARG 75 HA 0.03 0.00 0.45 -0.75 4.34 4.06 2jfsA1 ARG 75 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 2jfsA1 ARG 75 HB3 0.02 0.00 0.10 -0.04 1.80 1.87 2jfsA1 ARG 75 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 2jfsA1 ARG 75 HG3 -0.00 -0.03 -0.11 -0.04 1.67 1.49 2jfsA1 ARG 75 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2jfsA1 ARG 75 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jfsA1 VAL 76 H 0.04 0.62 -0.06 -0.55 8.24 8.29 2jfsA1 VAL 76 HA 0.01 0.03 0.49 -0.75 4.13 3.90 2jfsA1 VAL 76 HB 0.04 0.04 0.12 -0.04 2.12 2.27 2jfsA1 VAL 76 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2jfsA1 VAL 76 HG23 0.00 0.02 -0.01 -0.04 0.95 0.93 2jfsA1 PHE 77 H 0.18 0.47 -0.22 -0.55 8.34 8.22 2jfsA1 PHE 77 HA -0.01 0.24 0.43 -0.75 4.62 4.53 2jfsA1 PHE 77 HB2 0.00 -0.08 -0.13 -0.04 3.15 2.90 2jfsA1 PHE 77 HB3 0.00 0.06 0.01 -0.04 3.06 3.09 2jfsA1 PHE 77 HD2 0.01 0.09 -0.21 -0.04 7.28 7.13 2jfsA1 PHE 77 HE2 0.02 0.08 -0.10 -0.04 7.38 7.33 2jfsA1 PHE 77 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2jfsA1 GLU 78 H 0.05 0.47 -0.16 -0.55 8.60 8.41 2jfsA1 GLU 78 HA -0.22 0.04 0.41 -0.75 4.29 3.77 2jfsA1 GLU 78 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2jfsA1 GLU 78 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 2jfsA1 GLU 78 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2jfsA1 GLU 78 HG3 0.08 0.24 0.11 -0.04 2.34 2.73 2jfsA1 LEU 79 H -0.04 0.38 -0.24 -0.55 8.37 7.93 2jfsA1 LEU 79 HA -0.06 0.05 0.49 -0.75 4.35 4.07 2jfsA1 LEU 79 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.66 2jfsA1 LEU 79 HB3 -0.03 0.09 0.15 -0.04 1.64 1.81 2jfsA1 LEU 79 HG -0.05 -0.00 -0.16 -0.04 1.64 1.39 2jfsA1 LEU 79 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2jfsA1 LEU 79 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.69 2jfsA1 LEU 80 H -0.06 0.54 -0.03 -0.55 8.37 8.28 2jfsA1 LEU 80 HA -0.04 0.15 0.87 -0.75 4.35 4.57 2jfsA1 LEU 80 HB2 -0.01 0.21 0.08 -0.04 1.64 1.88 2jfsA1 LEU 80 HB3 -0.02 -0.12 0.11 -0.04 1.64 1.57 2jfsA1 LEU 80 HG -0.02 -0.00 -0.13 -0.04 1.64 1.44 2jfsA1 LEU 80 HD13 -0.05 -0.05 -0.13 -0.04 0.93 0.66 2jfsA1 LEU 80 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2jfsA1 GLY 81 H -0.22 0.52 -0.03 -0.55 8.43 8.14 2jfsA1 GLY 81 HA2 -0.04 0.02 0.26 -0.51 4.01 3.73 2jfsA1 GLY 81 HA3 -0.61 0.11 0.35 -0.51 4.01 3.35 2jfsA1 ASP 82 H -0.13 0.10 -0.40 -0.55 8.40 7.42 2jfsA1 ASP 82 HA -0.06 0.18 0.71 -0.75 4.63 4.70 2jfsA1 ASP 82 HB2 -0.07 0.02 -0.02 -0.04 2.71 2.60 2jfsA1 ASP 82 HB3 -0.05 -0.03 0.11 -0.04 2.70 2.69 2jfsA1 GLU 83 H -0.03 0.42 -0.19 -0.55 8.60 8.25 2jfsA1 GLU 83 HA -0.01 0.05 0.54 -0.75 4.29 4.12 2jfsA1 GLU 83 HB2 -0.00 0.21 0.18 -0.04 2.09 2.44 2jfsA1 GLU 83 HB3 0.01 -0.16 0.14 -0.04 1.99 1.94 2jfsA1 GLU 83 HG2 -0.02 0.02 0.08 -0.04 2.34 2.37 2jfsA1 GLU 83 HG3 -0.00 -0.10 0.11 -0.04 2.34 2.30 2jfsA1 PRO 84 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2jfsA1 PRO 84 HB2 0.02 -0.05 0.04 -0.04 2.28 2.24 2jfsA1 PRO 84 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2jfsA1 PRO 84 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 2jfsA1 PRO 84 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2jfsA1 PRO 84 HD2 0.01 0.01 0.21 -0.04 3.68 3.88 2jfsA1 PRO 84 HD3 0.00 0.15 0.27 -0.04 3.65 4.03 2jfsA1 THR 85 H 0.02 0.09 -0.18 -0.55 8.28 7.66 2jfsA1 THR 85 HA 0.04 0.23 0.88 -0.75 4.39 4.79 2jfsA1 THR 85 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 2jfsA1 THR 85 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2jfsA1 VAL 86 H 0.08 0.11 0.12 -0.55 8.24 7.99 2jfsA1 VAL 86 HA 0.07 0.23 0.53 -0.75 4.13 4.21 2jfsA1 VAL 86 HB 0.15 -0.08 0.10 -0.04 2.12 2.24 2jfsA1 VAL 86 HG13 0.21 0.00 -0.22 -0.04 0.97 0.92 2jfsA1 VAL 86 HG23 0.09 0.04 -0.01 -0.04 0.95 1.03 2jfsA1 SER 87 H 0.01 0.38 0.22 -0.55 8.46 8.52 2jfsA1 SER 87 HA -0.15 0.17 0.74 -0.75 4.49 4.50 2jfsA1 SER 87 HB2 -0.08 0.11 -0.00 -0.04 3.95 3.94 2jfsA1 SER 87 HB3 -0.16 0.05 -0.16 -0.04 3.93 3.62 2jfsA1 GLY 88 H -1.15 0.41 0.26 -0.55 8.43 7.41 2jfsA1 GLY 88 HA2 -0.26 0.15 0.47 -0.51 4.01 3.85 2jfsA1 GLY 88 HA3 -0.45 0.05 0.26 -0.51 4.01 3.36 2jfsA1 THR 89 H -0.08 0.58 0.30 -0.55 8.28 8.53 2jfsA1 THR 89 HA 0.02 0.16 0.78 -0.75 4.39 4.60 2jfsA1 THR 89 HB -0.08 -0.01 -0.41 -0.04 4.32 3.78 2jfsA1 THR 89 HG23 -0.00 0.02 -0.26 -0.04 1.22 0.93 2jfsA1 THR 90 H 0.18 0.47 0.29 -0.55 8.28 8.68 2jfsA1 THR 90 HA 0.13 0.18 0.97 -0.75 4.39 4.92 2jfsA1 THR 90 HB 0.08 0.08 0.34 -0.04 4.32 4.78 2jfsA1 THR 90 HG23 0.14 0.05 0.20 -0.04 1.22 1.57 2jfsA1 LEU 91 H 0.07 0.60 0.33 -0.55 8.37 8.82 2jfsA1 LEU 91 HA 0.03 0.23 0.70 -0.75 4.35 4.56 2jfsA1 LEU 91 HB2 0.03 0.08 -0.16 -0.04 1.64 1.55 2jfsA1 LEU 91 HB3 0.03 -0.07 0.01 -0.04 1.64 1.58 2jfsA1 LEU 91 HG 0.01 -0.01 -0.31 -0.04 1.64 1.28 2jfsA1 LEU 91 HD13 0.00 0.03 -0.15 -0.04 0.93 0.77 2jfsA1 LEU 91 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 2jfsA1 THR 92 H 0.02 0.67 0.33 -0.55 8.28 8.76 2jfsA1 THR 92 HA 0.01 0.27 1.00 -0.75 4.39 4.92 2jfsA1 THR 92 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 2jfsA1 THR 92 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2jfsA1 ALA 93 H -0.03 0.75 0.36 -0.55 8.40 8.94 2jfsA1 ALA 93 HA -0.04 0.29 1.19 -0.75 4.34 5.02 2jfsA1 ALA 93 HB3 -0.08 -0.00 -0.05 -0.04 1.41 1.23 2jfsA1 VAL 94 H -0.05 0.76 0.38 -0.55 8.24 8.78 2jfsA1 VAL 94 HA -0.12 0.00 0.98 -0.75 4.13 4.24 2jfsA1 VAL 94 HB -0.00 0.00 0.08 -0.04 2.12 2.16 2jfsA1 VAL 94 HG13 -0.08 0.00 -0.27 -0.04 0.97 0.58 2jfsA1 VAL 94 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 2jfsA1 ALA 95 H -0.21 0.66 0.27 -0.55 8.40 8.57 2jfsA1 ALA 95 HA -0.39 0.33 0.93 -0.75 4.34 4.46 2jfsA1 ALA 95 HB3 -0.88 0.00 -0.01 -0.04 1.41 0.48 2jfsA1 VAL 96 H -0.15 0.75 0.13 -0.55 8.24 8.42 2jfsA1 VAL 96 HA -0.06 0.08 0.54 -0.75 4.13 3.93 2jfsA1 VAL 96 HB 0.04 -0.05 0.18 -0.04 2.12 2.25 2jfsA1 VAL 96 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 2jfsA1 VAL 96 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2jfsA1 PHE 97 H -0.07 0.37 -0.28 -0.55 8.34 7.81 2jfsA1 PHE 97 HA 0.07 -0.03 0.35 -0.75 4.62 4.26 2jfsA1 PHE 97 HB2 0.03 0.25 -0.31 -0.04 3.15 3.08 2jfsA1 PHE 97 HB3 0.04 -0.01 -0.15 -0.04 3.06 2.90 2jfsA1 PHE 97 HD2 0.07 0.13 -0.05 -0.04 7.28 7.39 2jfsA1 PHE 97 HE2 0.16 0.04 -0.23 -0.04 7.38 7.32 2jfsA1 PHE 97 HZ 0.34 0.02 -0.44 -0.04 7.32 7.21 2jfsA1 GLU 98 H 0.22 0.06 0.14 -0.55 8.60 8.47 2jfsA1 GLU 98 HA 0.09 0.28 0.62 -0.75 4.29 4.52 2jfsA1 GLU 98 HB2 0.09 -0.07 0.08 -0.04 2.09 2.15 2jfsA1 GLU 98 HB3 0.06 -0.01 0.12 -0.04 1.99 2.12 2jfsA1 GLU 98 HG2 0.06 0.08 0.09 -0.04 2.34 2.53 2jfsA1 GLU 98 HG3 0.09 0.01 0.10 -0.04 2.34 2.50 2jfsA1 PRO 99 HA 0.04 0.13 0.34 -0.51 4.44 4.44 2jfsA1 PRO 99 HB2 0.02 0.00 0.05 -0.04 2.28 2.32 2jfsA1 PRO 99 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2jfsA1 PRO 99 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 2jfsA1 PRO 99 HG3 0.03 0.16 0.11 -0.04 2.03 2.29 2jfsA1 PRO 99 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 2jfsA1 PRO 99 HD3 0.05 0.25 0.25 -0.04 3.65 4.16 2jfsA1 GLY 100 H 0.02 0.14 -0.13 -0.55 8.43 7.92 2jfsA1 GLY 100 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 2jfsA1 GLY 100 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2jfsA1 GLN 101 H 0.01 0.34 -0.62 -0.55 8.47 7.65 2jfsA1 GLN 101 HA -0.14 0.18 0.90 -0.75 4.36 4.54 2jfsA1 GLN 101 HB2 -0.05 0.01 0.05 -0.04 2.15 2.12 2jfsA1 GLN 101 HB3 -0.52 -0.10 0.20 -0.04 2.02 1.56 2jfsA1 GLN 101 HG2 -0.07 0.10 -0.20 -0.04 2.40 2.19 2jfsA1 GLN 101 HG3 0.02 -0.08 -0.12 -0.04 2.39 2.17 2jfsA1 GLN 101 HE21 -0.05 0.16 0.05 -0.04 6.97 7.10 2jfsA1 GLN 101 HE22 -0.10 -0.02 0.04 -0.04 7.69 7.56 2jfsA1 GLY 102 H -0.02 0.50 -0.12 -0.55 8.43 8.25 2jfsA1 GLY 102 HA2 -0.01 0.01 0.30 -0.51 4.01 3.81 2jfsA1 GLY 102 HA3 -0.04 0.07 0.61 -0.51 4.01 4.13 2jfsA1 GLY 103 H 0.09 0.22 -0.27 -0.55 8.43 7.93 2jfsA1 GLY 103 HA2 0.11 0.21 0.08 -0.51 4.01 3.90 2jfsA1 GLY 103 HA3 0.07 0.09 0.46 -0.51 4.01 4.13 2jfsA1 PRO 104 HA 0.03 0.10 0.56 -0.51 4.44 4.62 2jfsA1 PRO 104 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.29 2jfsA1 PRO 104 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 2jfsA1 PRO 104 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 2jfsA1 PRO 104 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 2jfsA1 PRO 104 HD2 0.05 0.15 0.22 -0.04 3.68 4.06 2jfsA1 PRO 104 HD3 0.06 0.22 0.21 -0.04 3.65 4.11 2jfsA1 LEU 105 H -0.04 0.45 0.38 -0.55 8.37 8.61 2jfsA1 LEU 105 HA -0.05 0.21 0.97 -0.75 4.35 4.72 2jfsA1 LEU 105 HB2 0.26 0.21 -0.07 -0.04 1.64 1.99 2jfsA1 LEU 105 HB3 0.18 -0.14 0.10 -0.04 1.64 1.75 2jfsA1 LEU 105 HG 0.00 0.00 -0.23 -0.04 1.64 1.38 2jfsA1 LEU 105 HD13 0.04 0.03 -0.26 -0.04 0.93 0.70 2jfsA1 LEU 105 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.95 2jfsA1 VAL 106 H -0.38 0.79 0.33 -0.55 8.24 8.43 2jfsA1 VAL 106 HA -0.19 0.00 1.18 -0.75 4.13 4.36 2jfsA1 VAL 106 HB -0.33 0.00 -0.05 -0.04 2.12 1.69 2jfsA1 VAL 106 HG13 -1.42 0.04 -0.07 -0.04 0.97 -0.52 2jfsA1 VAL 106 HG23 -0.15 0.03 -0.13 -0.04 0.95 0.66 2jfsA1 VAL 107 H -0.10 0.66 0.34 -0.55 8.24 8.60 2jfsA1 VAL 107 HA -0.00 0.40 0.98 -0.75 4.13 4.75 2jfsA1 VAL 107 HB -0.02 -0.10 0.10 -0.04 2.12 2.06 2jfsA1 VAL 107 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2jfsA1 VAL 107 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 2jfsA1 ASN 108 H 0.10 0.66 0.32 -0.55 8.53 9.06 2jfsA1 ASN 108 HA 0.05 0.31 1.03 -0.75 4.76 5.40 2jfsA1 ASN 108 HB2 0.04 0.01 0.10 -0.04 2.88 2.98 2jfsA1 ASN 108 HB3 0.04 -0.03 -0.09 -0.04 2.79 2.67 2jfsA1 ASN 108 HD21 -0.13 0.10 0.05 -0.04 7.03 7.00 2jfsA1 ASN 108 HD22 -0.11 0.00 -0.14 -0.04 7.74 7.46 2jfsA1 ILE 109 H 0.09 0.71 0.34 -0.55 8.25 8.84 2jfsA1 ILE 109 HA 0.32 0.00 0.73 -0.75 4.18 4.47 2jfsA1 ILE 109 HB 0.04 0.00 -0.09 -0.04 1.89 1.80 2jfsA1 ILE 109 HG12 0.06 0.00 -0.39 -0.04 1.49 1.12 2jfsA1 ILE 109 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.16 2jfsA1 ILE 109 HG23 0.05 -0.00 0.02 -0.04 0.93 0.96 2jfsA1 ILE 109 HD13 -0.05 0.00 -0.26 -0.04 0.88 0.53 2jfsA1 GLY 110 H 0.71 0.22 0.19 -0.55 8.43 9.00 2jfsA1 GLY 110 HA2 0.12 0.27 0.48 -0.51 4.01 4.38 2jfsA1 GLY 110 HA3 0.10 0.07 0.96 -0.51 4.01 4.63 2jfsA1 ASP 111 H 0.03 0.14 0.16 -0.55 8.40 8.18 2jfsA1 ASP 111 HA -0.09 0.20 0.79 -0.75 4.63 4.78 2jfsA1 ASP 111 HB2 -0.08 0.06 0.09 -0.04 2.71 2.73 2jfsA1 ASP 111 HB3 -0.06 -0.01 -0.26 -0.04 2.70 2.33 2jfsA1 SER 112 H 0.01 0.15 -0.17 -0.55 8.46 7.90 2jfsA1 SER 112 HA 0.04 0.14 0.83 -0.75 4.49 4.74 2jfsA1 SER 112 HB2 0.04 -0.03 0.06 -0.04 3.95 3.97 2jfsA1 SER 112 HB3 0.05 0.18 -0.03 -0.04 3.93 4.09 2jfsA1 PRO 113 HA -0.05 0.05 0.22 -0.51 4.44 4.15 2jfsA1 PRO 113 HB2 0.11 -0.01 -0.12 -0.04 2.28 2.21 2jfsA1 PRO 113 HB3 -0.21 0.05 -0.05 -0.04 2.02 1.78 2jfsA1 PRO 113 HG2 -0.00 0.03 -0.06 -0.04 2.03 1.96 2jfsA1 PRO 113 HG3 -0.07 0.04 -0.19 -0.04 2.03 1.77 2jfsA1 PRO 113 HD2 0.12 0.05 0.01 -0.04 3.68 3.81 2jfsA1 PRO 113 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 2jfsA1 LEU 114 H -0.06 0.11 0.20 -0.55 8.37 8.07 2jfsA1 LEU 114 HA 0.06 0.35 1.00 -0.75 4.35 5.00 2jfsA1 LEU 114 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 2jfsA1 LEU 114 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 2jfsA1 LEU 114 HG 0.01 -0.02 -0.47 -0.04 1.64 1.12 2jfsA1 LEU 114 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.77 2jfsA1 LEU 114 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 2jfsA1 TYR 115 H 0.18 0.76 0.32 -0.55 8.29 9.00 2jfsA1 TYR 115 HA 0.00 0.00 0.99 -0.75 4.56 4.80 2jfsA1 TYR 115 HB2 0.03 0.00 -0.00 -0.04 3.06 3.04 2jfsA1 TYR 115 HB3 0.03 0.00 -0.19 -0.04 2.98 2.77 2jfsA1 TYR 115 HD2 0.02 -0.05 -0.45 -0.04 7.15 6.62 2jfsA1 TYR 115 HE2 -0.13 0.01 -0.17 -0.04 6.85 6.52 2jfsA1 ARG 116 H 0.10 0.70 0.35 -0.55 8.46 9.05 2jfsA1 ARG 116 HA 0.06 0.26 1.04 -0.75 4.34 4.95 2jfsA1 ARG 116 HB2 0.04 -0.03 0.06 -0.04 1.90 1.93 2jfsA1 ARG 116 HB3 0.05 0.00 0.15 -0.04 1.80 1.96 2jfsA1 ARG 116 HG2 0.04 0.00 -0.21 -0.04 1.67 1.46 2jfsA1 ARG 116 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 2jfsA1 ARG 116 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.14 2jfsA1 ARG 116 HD3 0.03 0.25 0.09 -0.04 3.22 3.55 2jfsA1 ILE 117 H 0.04 0.84 0.32 -0.55 8.25 8.90 2jfsA1 ILE 117 HA 0.07 0.35 0.94 -0.75 4.18 4.78 2jfsA1 ILE 117 HB 0.01 -0.00 0.06 -0.04 1.89 1.92 2jfsA1 ILE 117 HG12 0.03 -0.02 -0.26 -0.04 1.49 1.20 2jfsA1 ILE 117 HG13 0.07 -0.15 -0.57 -0.04 1.21 0.52 2jfsA1 ILE 117 HG23 0.00 -0.00 -0.35 -0.04 0.93 0.54 2jfsA1 ILE 117 HD13 -0.00 0.03 -0.26 -0.04 0.88 0.61 2jfsA1 ARG 118 H 0.06 0.71 0.18 -0.55 8.46 8.86 2jfsA1 ARG 118 HA 0.02 0.14 0.82 -0.75 4.34 4.56 2jfsA1 ARG 118 HB2 0.04 -0.01 -0.20 -0.04 1.90 1.69 2jfsA1 ARG 118 HB3 0.07 0.04 0.05 -0.04 1.80 1.91 2jfsA1 ARG 118 HG2 0.04 0.01 -0.15 -0.04 1.67 1.54 2jfsA1 ARG 118 HG3 0.03 0.03 -0.01 -0.04 1.67 1.67 2jfsA1 ARG 118 HD2 0.04 -0.00 -0.07 -0.04 3.22 3.15 2jfsA1 ARG 118 HD3 0.03 0.01 -0.07 -0.04 3.22 3.15 2jfsA1 ASP 119 H -0.01 0.24 0.12 -0.55 8.40 8.21 2jfsA1 ASP 119 HA -0.05 0.07 0.32 -0.75 4.63 4.22 2jfsA1 ASP 119 HB2 0.06 0.11 -0.18 -0.04 2.71 2.66 2jfsA1 ASP 119 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 2jfsA1 GLY 120 H -0.07 0.06 -0.34 -0.55 8.43 7.53 2jfsA1 GLY 120 HA2 -0.10 0.02 0.19 -0.51 4.01 3.61 2jfsA1 GLY 120 HA3 -0.22 0.12 0.44 -0.51 4.01 3.84 2jfsA1 HIS 121 H -0.06 0.50 -0.36 -0.55 8.41 7.94 2jfsA1 HIS 121 HA 0.02 0.12 0.82 -0.75 4.63 4.84 2jfsA1 HIS 121 HB2 0.02 0.06 0.05 -0.04 3.26 3.36 2jfsA1 HIS 121 HB3 0.03 -0.02 -0.08 -0.04 3.20 3.08 2jfsA1 HIS 121 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 2jfsA1 HIS 121 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 2jfsA1 MET 122 H 0.13 0.17 0.13 -0.55 8.47 8.36 2jfsA1 MET 122 HA 0.13 0.29 0.78 -0.75 4.52 4.97 2jfsA1 MET 122 HB2 0.03 0.03 -0.09 -0.04 2.15 2.08 2jfsA1 MET 122 HB3 0.07 -0.04 0.06 -0.04 2.03 2.09 2jfsA1 MET 122 HG2 0.05 -0.06 -0.25 -0.04 2.63 2.32 2jfsA1 MET 122 HG3 0.05 0.03 -0.21 -0.04 2.56 2.39 2jfsA1 MET 122 HE3 -0.17 -0.01 -0.14 -0.04 2.10 1.73 2jfsA1 GLU 123 H 0.19 0.73 0.34 -0.55 8.60 9.31 2jfsA1 GLU 123 HA 0.10 0.11 0.89 -0.75 4.29 4.65 2jfsA1 GLU 123 HB2 0.05 0.03 -0.10 -0.04 2.09 2.04 2jfsA1 GLU 123 HB3 0.06 0.02 0.12 -0.04 1.99 2.14 2jfsA1 GLU 123 HG2 -0.03 0.06 -0.40 -0.04 2.34 1.93 2jfsA1 GLU 123 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2jfsA1 GLN 124 H -0.13 0.15 0.11 -0.55 8.47 8.05 2jfsA1 GLN 124 HA -0.90 0.03 0.67 -0.75 4.36 3.40 2jfsA1 GLN 124 HB2 -0.89 -0.04 0.06 -0.04 2.15 1.23 2jfsA1 GLN 124 HB3 -0.34 0.03 0.11 -0.04 2.02 1.78 2jfsA1 GLN 124 HG2 -0.34 0.20 -0.10 -0.04 2.40 2.12 2jfsA1 GLN 124 HG3 -0.72 -0.05 0.02 -0.04 2.39 1.60 2jfsA1 GLN 124 HE21 -0.21 -0.09 -0.11 -0.04 6.97 6.52 2jfsA1 GLN 124 HE22 -0.22 0.26 -0.16 -0.04 7.69 7.53 2jfsA1 LEU 125 H -0.20 0.59 0.44 -0.55 8.37 8.64 2jfsA1 LEU 125 HA -0.05 0.21 0.77 -0.75 4.35 4.52 2jfsA1 LEU 125 HB2 0.10 -0.06 -0.04 -0.04 1.64 1.60 2jfsA1 LEU 125 HB3 0.23 0.01 -0.00 -0.04 1.64 1.84 2jfsA1 LEU 125 HG 0.01 -0.08 -0.06 -0.04 1.64 1.47 2jfsA1 LEU 125 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.83 2jfsA1 LEU 125 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2jfsA1 THR 126 H -0.11 0.06 0.14 -0.55 8.28 7.82 2jfsA1 THR 126 HA 0.07 0.17 0.64 -0.75 4.39 4.51 2jfsA1 THR 126 HB -0.03 0.17 -0.03 -0.04 4.32 4.39 2jfsA1 THR 126 HG23 0.17 0.01 -0.06 -0.04 1.22 1.30 2jfsA1 ASP 127 H -0.12 0.13 0.11 -0.55 8.40 7.97 2jfsA1 ASP 127 HA -0.17 0.16 0.79 -0.75 4.63 4.66 2jfsA1 ASP 127 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.54 2jfsA1 ASP 127 HB3 -0.11 0.07 -0.03 -0.04 2.70 2.58 2jfsA1 ASP 128 H -0.18 0.19 0.09 -0.55 8.40 7.94 2jfsA1 ASP 128 HA -0.27 0.23 0.72 -0.75 4.63 4.55 2jfsA1 ASP 128 HB2 -0.15 -0.06 0.15 -0.04 2.71 2.62 2jfsA1 ASP 128 HB3 -0.14 -0.02 -0.08 -0.04 2.70 2.42 2jfsA1 HIS 129 H -0.31 0.67 0.09 -0.55 8.41 8.32 2jfsA1 HIS 129 HA -0.04 0.22 0.64 -0.75 4.63 4.69 2jfsA1 HIS 129 HB2 -0.02 -0.14 0.36 -0.04 3.26 3.43 2jfsA1 HIS 129 HB3 -0.02 0.05 0.09 -0.04 3.20 3.27 2jfsA1 HIS 129 HD2 -0.03 0.07 -0.19 -0.04 6.97 6.78 2jfsA1 HIS 129 HE1 0.02 0.14 0.06 -0.04 7.75 7.93 2jfsA1 SER 130 H -0.04 0.42 -0.27 -0.55 8.46 8.02 2jfsA1 SER 130 HA -0.03 0.21 0.71 -0.75 4.49 4.63 2jfsA1 SER 130 HB2 -0.08 0.17 -0.04 -0.04 3.95 3.96 2jfsA1 SER 130 HB3 -0.08 -0.01 -0.19 -0.04 3.93 3.61 2jfsA1 VAL 131 H -0.04 0.57 0.19 -0.55 8.24 8.40 2jfsA1 VAL 131 HA -0.06 0.08 0.27 -0.75 4.13 3.67 2jfsA1 VAL 131 HB -0.02 0.09 0.17 -0.04 2.12 2.32 2jfsA1 VAL 131 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 2jfsA1 VAL 131 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 2jfsA1 ALA 132 H -0.15 0.24 -0.22 -0.55 8.40 7.72 2jfsA1 ALA 132 HA -0.45 0.09 0.38 -0.75 4.34 3.61 2jfsA1 ALA 132 HB3 -0.20 0.01 -0.00 -0.04 1.41 1.18 2jfsA1 GLY 133 H -0.13 0.05 -0.36 -0.55 8.43 7.45 2jfsA1 GLY 133 HA2 -0.12 -0.01 0.43 -0.51 4.01 3.80 2jfsA1 GLY 133 HA3 -0.11 0.07 0.31 -0.51 4.01 3.78 2jfsA1 GLU 134 H -0.08 0.57 -0.14 -0.55 8.60 8.41 2jfsA1 GLU 134 HA -0.04 0.05 0.54 -0.75 4.29 4.09 2jfsA1 GLU 134 HB2 -0.05 0.10 0.08 -0.04 2.09 2.18 2jfsA1 GLU 134 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 2jfsA1 GLU 134 HG2 -0.02 0.19 -0.00 -0.04 2.34 2.46 2jfsA1 GLU 134 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2jfsA1 LEU 135 H -0.11 0.42 -0.12 -0.55 8.37 8.01 2jfsA1 LEU 135 HA -0.05 0.06 0.51 -0.75 4.35 4.10 2jfsA1 LEU 135 HB2 -0.15 0.10 0.11 -0.04 1.64 1.66 2jfsA1 LEU 135 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.44 2jfsA1 LEU 135 HG -0.13 0.17 0.07 -0.04 1.64 1.71 2jfsA1 LEU 135 HD13 -0.20 -0.03 -0.07 -0.04 0.93 0.59 2jfsA1 LEU 135 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2jfsA1 VAL 136 H -0.10 0.46 -0.18 -0.55 8.24 7.87 2jfsA1 VAL 136 HA -0.06 0.27 0.54 -0.75 4.13 4.13 2jfsA1 VAL 136 HB -0.10 0.09 0.19 -0.04 2.12 2.26 2jfsA1 VAL 136 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 2jfsA1 VAL 136 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.66 2jfsA1 ARG 137 H -0.07 0.57 -0.03 -0.55 8.46 8.37 2jfsA1 ARG 137 HA -0.07 -0.00 0.33 -0.75 4.34 3.84 2jfsA1 ARG 137 HB2 -0.06 -0.06 0.16 -0.04 1.90 1.90 2jfsA1 ARG 137 HB3 -0.04 0.08 0.22 -0.04 1.80 2.03 2jfsA1 ARG 137 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.54 2jfsA1 ARG 137 HG3 -0.03 0.05 -0.18 -0.04 1.67 1.46 2jfsA1 ARG 137 HD2 -0.06 0.04 0.12 -0.04 3.22 3.27 2jfsA1 ARG 137 HD3 -0.07 -0.08 0.03 -0.04 3.22 3.06 2jfsA1 MET 138 H -0.04 0.43 -0.32 -0.55 8.47 7.99 2jfsA1 MET 138 HA -0.03 0.06 0.43 -0.75 4.52 4.23 2jfsA1 MET 138 HB2 -0.03 -0.00 0.09 -0.04 2.15 2.16 2jfsA1 MET 138 HB3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2jfsA1 MET 138 HG2 -0.02 -0.04 0.02 -0.04 2.63 2.55 2jfsA1 MET 138 HG3 -0.03 0.12 0.06 -0.04 2.56 2.67 2jfsA1 MET 138 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 2jfsA1 GLY 139 H -0.04 0.38 -0.51 -0.55 8.43 7.72 2jfsA1 GLY 139 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2jfsA1 GLY 139 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 2jfsA1 GLU 140 H -0.03 0.42 -0.01 -0.55 8.60 8.43 2jfsA1 GLU 140 HA -0.01 0.09 0.42 -0.75 4.29 4.04 2jfsA1 GLU 140 HB2 -0.02 0.03 0.12 -0.04 2.09 2.17 2jfsA1 GLU 140 HB3 -0.00 -0.06 -0.05 -0.04 1.99 1.84 2jfsA1 GLU 140 HG2 -0.02 0.06 -0.11 -0.04 2.34 2.23 2jfsA1 GLU 140 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 2jfsA1 ILE 141 H -0.03 0.32 -0.08 -0.55 8.25 7.92 2jfsA1 ILE 141 HA 0.00 0.18 0.65 -0.75 4.18 4.26 2jfsA1 ILE 141 HB 0.01 -0.07 -0.05 -0.04 1.89 1.73 2jfsA1 ILE 141 HG12 -0.04 -0.06 -0.30 -0.04 1.49 1.05 2jfsA1 ILE 141 HG13 -0.04 0.01 -0.36 -0.04 1.21 0.77 2jfsA1 ILE 141 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 2jfsA1 ILE 141 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 2jfsA1 THR 142 H 0.01 0.10 0.09 -0.55 8.28 7.94 2jfsA1 THR 142 HA -0.02 0.27 0.67 -0.75 4.39 4.56 2jfsA1 THR 142 HB 0.01 -0.04 0.16 -0.04 4.32 4.42 2jfsA1 THR 142 HG23 0.01 0.07 0.02 -0.04 1.22 1.27 2jfsA1 ARG 143 H -0.03 0.22 0.15 -0.55 8.46 8.25 2jfsA1 ARG 143 HA -0.08 0.11 0.39 -0.75 4.34 4.02 2jfsA1 ARG 143 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 2jfsA1 ARG 143 HB3 -0.09 0.04 0.02 -0.04 1.80 1.73 2jfsA1 ARG 143 HG2 -0.08 0.01 0.04 -0.04 1.67 1.59 2jfsA1 ARG 143 HG3 -0.08 0.00 0.06 -0.04 1.67 1.61 2jfsA1 ARG 143 HD2 -0.15 0.00 -0.00 -0.04 3.22 3.03 2jfsA1 ARG 143 HD3 -0.14 -0.02 -0.00 -0.04 3.22 3.02 2jfsA1 HIS 144 H 0.08 0.10 -0.15 -0.55 8.41 7.89 2jfsA1 HIS 144 HA -0.08 0.13 0.41 -0.75 4.63 4.35 2jfsA1 HIS 144 HB2 -0.02 0.02 0.08 -0.04 3.26 3.30 2jfsA1 HIS 144 HB3 -0.02 -0.05 0.06 -0.04 3.20 3.15 2jfsA1 HIS 144 HD2 0.02 0.00 -0.15 -0.04 6.97 6.79 2jfsA1 HIS 144 HE1 0.05 0.02 -0.00 -0.04 7.75 7.77 2jfsA1 GLU 145 H 0.06 -0.01 -0.21 -0.55 8.60 7.89 2jfsA1 GLU 145 HA -0.04 0.11 0.45 -0.75 4.29 4.06 2jfsA1 GLU 145 HB2 0.02 -0.10 0.12 -0.04 2.09 2.09 2jfsA1 GLU 145 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 2jfsA1 GLU 145 HG2 0.07 0.08 0.05 -0.04 2.34 2.50 2jfsA1 GLU 145 HG3 0.12 -0.07 0.04 -0.04 2.34 2.38 2jfsA1 ALA 146 H -0.07 0.34 -0.47 -0.55 8.40 7.65 2jfsA1 ALA 146 HA 0.02 0.05 0.45 -0.75 4.34 4.10 2jfsA1 ALA 146 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.24 2jfsA1 ARG 147 H -0.25 0.36 -0.49 -0.55 8.46 7.53 2jfsA1 ARG 147 HA -0.37 0.01 0.30 -0.75 4.34 3.52 2jfsA1 ARG 147 HB2 -0.50 0.06 0.19 -0.04 1.90 1.60 2jfsA1 ARG 147 HB3 -0.96 -0.01 0.08 -0.04 1.80 0.87 2jfsA1 ARG 147 HG2 -1.85 0.05 -0.11 -0.04 1.67 -0.28 2jfsA1 ARG 147 HG3 -0.61 -0.04 0.04 -0.04 1.67 1.02 2jfsA1 ARG 147 HD2 -0.39 -0.07 0.02 -0.04 3.22 2.73 2jfsA1 ARG 147 HD3 -0.90 0.00 -0.02 -0.04 3.22 2.26 2jfsA1 TRP 148 H -0.09 0.15 -0.28 -0.55 7.97 7.21 2jfsA1 TRP 148 HA 0.03 0.26 0.88 -0.75 4.62 5.04 2jfsA1 TRP 148 HB2 -0.02 -0.01 0.05 -0.04 3.23 3.21 2jfsA1 TRP 148 HB3 0.00 0.00 0.14 -0.04 3.23 3.33 2jfsA1 TRP 148 HD1 -0.05 0.00 -0.02 -0.04 7.22 7.12 2jfsA1 TRP 148 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.09 2jfsA1 TRP 148 HE3 0.04 0.01 0.03 -0.04 7.59 7.63 2jfsA1 TRP 148 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 2jfsA1 TRP 148 HZ3 0.05 0.12 0.11 -0.04 7.13 7.37 2jfsA1 TRP 148 HH2 0.03 0.02 0.08 -0.04 7.19 7.28 2jfsA1 HIS 149 H 0.14 0.43 -0.40 -0.55 8.41 8.03 2jfsA1 HIS 149 HA 0.07 0.15 0.58 -0.75 4.63 4.68 2jfsA1 HIS 149 HB2 -0.01 0.06 0.13 -0.04 3.26 3.41 2jfsA1 HIS 149 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.16 2jfsA1 HIS 149 HD2 0.00 0.07 -0.02 -0.04 6.97 6.98 2jfsA1 HIS 149 HE1 0.01 0.03 -0.07 -0.04 7.75 7.68 2jfsA1 PRO 150 HA 0.08 0.15 0.30 -0.51 4.44 4.46 2jfsA1 PRO 150 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2jfsA1 PRO 150 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2jfsA1 PRO 150 HG2 -0.23 -0.03 0.05 -0.04 2.03 1.79 2jfsA1 PRO 150 HG3 -0.16 0.08 0.09 -0.04 2.03 2.00 2jfsA1 PRO 150 HD2 -1.07 0.03 0.22 -0.04 3.68 2.83 2jfsA1 PRO 150 HD3 -0.20 0.25 0.26 -0.04 3.65 3.91 2jfsA1 GLN 151 H 0.54 0.10 -0.43 -0.55 8.47 8.14 2jfsA1 GLN 151 HA 0.12 0.24 0.88 -0.75 4.36 4.84 2jfsA1 GLN 151 HB2 0.22 -0.01 0.02 -0.04 2.15 2.34 2jfsA1 GLN 151 HB3 0.08 -0.04 0.19 -0.04 2.02 2.20 2jfsA1 GLN 151 HG2 0.08 0.09 -0.13 -0.04 2.40 2.41 2jfsA1 GLN 151 HG3 0.14 -0.00 -0.11 -0.04 2.39 2.38 2jfsA1 GLN 151 HE21 0.08 0.04 -0.02 -0.04 6.97 7.03 2jfsA1 GLN 151 HE22 0.14 0.01 -0.03 -0.04 7.69 7.76 2jfsA1 ARG 152 H 0.18 0.66 -0.32 -0.55 8.46 8.43 2jfsA1 ARG 152 HA -0.07 -0.15 0.33 -0.75 4.34 3.70 2jfsA1 ARG 152 HB2 0.05 0.17 0.12 -0.04 1.90 2.19 2jfsA1 ARG 152 HB3 0.06 0.05 0.06 -0.04 1.80 1.93 2jfsA1 ARG 152 HG2 -0.49 -0.09 -0.17 -0.04 1.67 0.88 2jfsA1 ARG 152 HG3 -0.17 -0.10 0.03 -0.04 1.67 1.38 2jfsA1 ARG 152 HD2 -0.07 0.30 0.09 -0.04 3.22 3.49 2jfsA1 ARG 152 HD3 0.03 -0.00 0.02 -0.04 3.22 3.23 2jfsA1 HIS 153 H 0.14 0.17 -0.40 -0.55 8.41 7.78 2jfsA1 HIS 153 HA -0.00 0.15 0.41 -0.75 4.63 4.43 2jfsA1 HIS 153 HB2 0.02 0.06 0.02 -0.04 3.26 3.33 2jfsA1 HIS 153 HB3 0.00 -0.02 0.10 -0.04 3.20 3.23 2jfsA1 HIS 153 HD2 0.07 0.05 -0.05 -0.04 6.97 7.00 2jfsA1 HIS 153 HE1 0.06 -0.03 -0.11 -0.04 7.75 7.63 2jfsA1 LEU 154 H 0.03 0.34 -0.32 -0.55 8.37 7.87 2jfsA1 LEU 154 HA -0.04 0.00 0.56 -0.75 4.35 4.12 2jfsA1 LEU 154 HB2 0.02 0.00 0.09 -0.04 1.64 1.72 2jfsA1 LEU 154 HB3 0.01 -0.04 0.22 -0.04 1.64 1.79 2jfsA1 LEU 154 HG -0.02 0.08 -0.17 -0.04 1.64 1.49 2jfsA1 LEU 154 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2jfsA1 LEU 154 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2jfsA1 LEU 155 H -0.14 0.18 0.21 -0.55 8.37 8.08 2jfsA1 LEU 155 HA -0.04 0.12 0.62 -0.75 4.35 4.30 2jfsA1 LEU 155 HB2 -0.20 -0.01 0.02 -0.04 1.64 1.41 2jfsA1 LEU 155 HB3 -0.04 0.12 0.03 -0.04 1.64 1.71 2jfsA1 LEU 155 HG -0.19 0.07 0.10 -0.04 1.64 1.58 2jfsA1 LEU 155 HD13 -0.24 0.01 -0.00 -0.04 0.93 0.65 2jfsA1 LEU 155 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 2jfsA1 THR 156 H 0.02 0.54 0.10 -0.55 8.28 8.40 2jfsA1 THR 156 HA -0.01 0.24 0.85 -0.75 4.39 4.71 2jfsA1 THR 156 HB -0.00 0.05 0.02 -0.04 4.32 4.34 2jfsA1 THR 156 HG23 -0.01 -0.00 -0.31 -0.04 1.22 0.86 2jfsA1 ARG 157 H 0.04 0.22 0.20 -0.55 8.46 8.37 2jfsA1 ARG 157 HA -0.02 0.20 0.49 -0.75 4.34 4.26 2jfsA1 ARG 157 HB2 -0.05 -0.21 0.11 -0.04 1.90 1.71 2jfsA1 ARG 157 HB3 -0.10 0.01 0.02 -0.04 1.80 1.69 2jfsA1 ARG 157 HG2 -0.12 0.18 0.10 -0.04 1.67 1.78 2jfsA1 ARG 157 HG3 -0.18 -0.09 -0.28 -0.04 1.67 1.09 2jfsA1 ARG 157 HD2 -0.73 -0.14 0.07 -0.04 3.22 2.37 2jfsA1 ARG 157 HD3 -0.26 0.11 0.07 -0.04 3.22 3.09 2jfsA1 ALA 158 H 0.02 0.38 0.13 -0.55 8.40 8.39 2jfsA1 ALA 158 HA 0.14 0.07 0.62 -0.75 4.34 4.41 2jfsA1 ALA 158 HB3 0.28 0.03 -0.17 -0.04 1.41 1.50 2jfsA1 LEU 159 H 0.11 0.70 0.31 -0.55 8.37 8.95 2jfsA1 LEU 159 HA 0.01 0.09 0.81 -0.75 4.35 4.50 2jfsA1 LEU 159 HB2 0.03 -0.06 0.00 -0.04 1.64 1.58 2jfsA1 LEU 159 HB3 0.04 0.11 0.03 -0.04 1.64 1.78 2jfsA1 LEU 159 HG 0.01 -0.05 0.04 -0.04 1.64 1.59 2jfsA1 LEU 159 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2jfsA1 LEU 159 HD23 0.01 0.02 -0.40 -0.04 0.89 0.47 2jfsA1 GLY 160 H 0.00 0.19 0.20 -0.55 8.43 8.27 2jfsA1 GLY 160 HA2 0.08 0.19 0.38 -0.51 4.01 4.15 2jfsA1 GLY 160 HA3 0.03 0.08 0.48 -0.51 4.01 4.09 2jfsA1 ILE 161 H 0.00 0.05 -0.17 -0.55 8.25 7.59 2jfsA1 ILE 161 HA 0.20 0.32 0.88 -0.75 4.18 4.82 2jfsA1 ILE 161 HB 0.12 0.03 0.00 -0.04 1.89 2.00 2jfsA1 ILE 161 HG12 0.07 -0.00 -0.22 -0.04 1.49 1.29 2jfsA1 ILE 161 HG13 -0.00 0.07 -0.31 -0.04 1.21 0.93 2jfsA1 ILE 161 HG23 0.18 0.02 -0.35 -0.04 0.93 0.74 2jfsA1 ILE 161 HD13 0.10 -0.02 -0.15 -0.04 0.88 0.77 2jfsA1 GLY 162 H -0.29 0.11 0.06 -0.55 8.43 7.76 2jfsA1 GLY 162 HA2 -1.08 0.20 0.46 -0.51 4.01 3.08 2jfsA1 GLY 162 HA3 -0.33 0.05 0.32 -0.51 4.01 3.54 2jfsA1 PRO 163 HA -0.19 0.08 0.40 -0.51 4.44 4.23 2jfsA1 PRO 163 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2jfsA1 PRO 163 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2jfsA1 PRO 163 HG2 -0.04 0.03 0.01 -0.04 2.03 1.99 2jfsA1 PRO 163 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 2jfsA1 PRO 163 HD2 -0.23 0.11 0.21 -0.04 3.68 3.73 2jfsA1 PRO 163 HD3 -0.44 0.18 0.15 -0.04 3.65 3.50 2jfsA1 HIS 164 H -0.07 0.11 -0.31 -0.55 8.41 7.58 2jfsA1 HIS 164 HA -0.06 0.19 0.90 -0.75 4.63 4.90 2jfsA1 HIS 164 HB2 -0.05 0.03 -0.05 -0.04 3.26 3.15 2jfsA1 HIS 164 HB3 -0.07 -0.02 0.08 -0.04 3.20 3.14 2jfsA1 HIS 164 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.88 2jfsA1 HIS 164 HE1 -0.04 -0.00 -0.10 -0.04 7.75 7.57 2jfsA1 ILE 165 H -0.30 0.28 0.13 -0.55 8.25 7.82 2jfsA1 ILE 165 HA -0.37 0.17 0.67 -0.75 4.18 3.89 2jfsA1 ILE 165 HB -0.12 -0.04 -0.12 -0.04 1.89 1.56 2jfsA1 ILE 165 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 2jfsA1 ILE 165 HG13 -0.12 0.04 0.10 -0.04 1.21 1.19 2jfsA1 ILE 165 HG23 -0.10 -0.00 -0.07 -0.04 0.93 0.72 2jfsA1 ILE 165 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2jfsA1 GLY 166 H -0.24 0.17 0.00 -0.55 8.43 7.81 2jfsA1 GLY 166 HA2 -0.11 0.25 0.97 -0.51 4.01 4.61 2jfsA1 GLY 166 HA3 -0.11 0.01 0.33 -0.51 4.01 3.74 2jfsA1 PRO 167 HA -0.02 0.04 0.67 -0.51 4.44 4.61 2jfsA1 PRO 167 HB2 0.04 0.10 -0.09 -0.04 2.28 2.29 2jfsA1 PRO 167 HB3 0.01 -0.09 -0.09 -0.04 2.02 1.81 2jfsA1 PRO 167 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 2jfsA1 PRO 167 HG3 -0.00 0.00 -0.05 -0.04 2.03 1.94 2jfsA1 PRO 167 HD2 -0.05 0.18 0.20 -0.04 3.68 3.96 2jfsA1 PRO 167 HD3 -0.07 0.08 -0.27 -0.04 3.65 3.36 2jfsA1 ASP 168 H 0.15 0.46 0.37 -0.55 8.40 8.84 2jfsA1 ASP 168 HA 0.10 0.16 0.78 -0.75 4.63 4.92 2jfsA1 ASP 168 HB2 0.25 -0.05 0.22 -0.04 2.71 3.09 2jfsA1 ASP 168 HB3 0.23 0.02 0.03 -0.04 2.70 2.94 2jfsA1 VAL 169 H 0.17 0.29 0.14 -0.55 8.24 8.29 2jfsA1 VAL 169 HA 0.07 0.27 1.05 -0.75 4.13 4.76 2jfsA1 VAL 169 HB 0.08 0.00 0.12 -0.04 2.12 2.28 2jfsA1 VAL 169 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2jfsA1 VAL 169 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 2jfsA1 PHE 170 H -0.16 0.59 0.31 -0.55 8.34 8.53 2jfsA1 PHE 170 HA 0.02 0.12 0.75 -0.75 4.62 4.75 2jfsA1 PHE 170 HB2 0.01 0.09 0.10 -0.04 3.15 3.30 2jfsA1 PHE 170 HB3 0.01 0.04 -0.21 -0.04 3.06 2.86 2jfsA1 PHE 170 HD2 0.00 0.09 -0.25 -0.04 7.28 7.08 2jfsA1 PHE 170 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.14 2jfsA1 PHE 170 HZ -0.05 -0.09 -0.36 -0.04 7.32 6.78 2jfsA1 GLY 171 H 0.15 0.13 0.18 -0.55 8.43 8.34 2jfsA1 GLY 171 HA2 0.01 0.21 0.74 -0.51 4.01 4.45 2jfsA1 GLY 171 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 2jfsA1 ILE 172 H -0.01 0.64 0.16 -0.55 8.25 8.50 2jfsA1 ILE 172 HA 0.07 0.03 0.45 -0.75 4.18 3.98 2jfsA1 ILE 172 HB -0.02 0.03 -0.05 -0.04 1.89 1.81 2jfsA1 ILE 172 HG12 -0.20 -0.02 -0.20 -0.04 1.49 1.03 2jfsA1 ILE 172 HG13 -0.16 0.03 -0.30 -0.04 1.21 0.74 2jfsA1 ILE 172 HG23 0.00 -0.00 -0.31 -0.04 0.93 0.58 2jfsA1 ILE 172 HD13 -0.10 -0.02 -0.27 -0.04 0.88 0.45 2jfsA1 ASP 173 H 0.09 0.15 0.10 -0.55 8.40 8.20 2jfsA1 ASP 173 HA 0.04 0.13 0.67 -0.75 4.63 4.71 2jfsA1 ASP 173 HB2 0.05 0.03 0.10 -0.04 2.71 2.86 2jfsA1 ASP 173 HB3 0.05 -0.04 0.19 -0.04 2.70 2.86 2jfsA1 CYS 174 H 0.03 0.45 0.18 -0.55 8.50 8.61 2jfsA1 CYS 174 HA 0.02 0.06 0.44 -0.75 4.58 4.35 2jfsA1 CYS 174 HB2 0.01 -0.05 0.03 -0.04 2.97 2.92 2jfsA1 CYS 174 HB3 0.01 0.05 -0.32 -0.04 2.97 2.67 2jfsA1 GLY 175 H 0.01 0.19 0.14 -0.55 8.43 8.23 2jfsA1 GLY 175 HA2 0.01 0.22 0.57 -0.51 4.01 4.31 2jfsA1 GLY 175 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 2jfsA1 PRO 176 HA 0.00 -0.01 0.25 -0.51 4.44 4.17 2jfsA1 PRO 176 HB2 0.01 0.04 0.11 -0.04 2.28 2.40 2jfsA1 PRO 176 HB3 0.00 -0.10 0.13 -0.04 2.02 2.01 2jfsA1 PRO 176 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 2jfsA1 PRO 176 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2jfsA1 PRO 176 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2jfsA1 PRO 176 HD3 0.01 0.27 0.24 -0.04 3.65 4.13 2jfsA1 GLY 177 H -0.00 0.62 0.30 -0.55 8.43 8.81 2jfsA1 GLY 177 HA2 -0.00 -0.01 0.46 -0.51 4.01 3.94 2jfsA1 GLY 177 HA3 -0.00 0.10 0.71 -0.51 4.01 4.31 2jfsA1 ASP 178 H -0.00 0.38 -0.15 -0.55 8.40 8.08 2jfsA1 ASP 178 HA 0.00 0.14 0.76 -0.75 4.63 4.78 2jfsA1 ASP 178 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 2jfsA1 ASP 178 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 2jfsA1 ARG 179 H 0.00 0.55 0.43 -0.55 8.46 8.89 2jfsA1 ARG 179 HA -0.03 0.25 1.02 -0.75 4.34 4.82 2jfsA1 ARG 179 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 2jfsA1 ARG 179 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.90 2jfsA1 ARG 179 HG2 -0.01 -0.10 -0.35 -0.04 1.67 1.16 2jfsA1 ARG 179 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2jfsA1 ARG 179 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 2jfsA1 ARG 179 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.08 2jfsA1 LEU 180 H -0.06 0.66 0.38 -0.55 8.37 8.81 2jfsA1 LEU 180 HA 0.01 0.30 1.19 -0.75 4.35 5.10 2jfsA1 LEU 180 HB2 -0.09 -0.07 0.06 -0.04 1.64 1.49 2jfsA1 LEU 180 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2jfsA1 LEU 180 HG -0.05 0.00 -0.21 -0.04 1.64 1.35 2jfsA1 LEU 180 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2jfsA1 LEU 180 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 2jfsA1 LEU 181 H 0.07 0.62 0.30 -0.55 8.37 8.81 2jfsA1 LEU 181 HA 0.01 0.37 1.03 -0.75 4.35 5.00 2jfsA1 LEU 181 HB2 0.02 0.08 -0.10 -0.04 1.64 1.60 2jfsA1 LEU 181 HB3 0.09 -0.09 0.03 -0.04 1.64 1.63 2jfsA1 LEU 181 HG 0.09 -0.08 -0.50 -0.04 1.64 1.12 2jfsA1 LEU 181 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 2jfsA1 LEU 181 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 2jfsA1 ILE 182 H 0.02 0.59 0.29 -0.55 8.25 8.61 2jfsA1 ILE 182 HA 0.07 0.32 1.11 -0.75 4.18 4.93 2jfsA1 ILE 182 HB 0.04 -0.07 0.01 -0.04 1.89 1.82 2jfsA1 ILE 182 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 2jfsA1 ILE 182 HG13 -0.00 0.01 -0.14 -0.04 1.21 1.03 2jfsA1 ILE 182 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 2jfsA1 ILE 182 HD13 0.03 0.00 -0.23 -0.04 0.88 0.65 2jfsA1 SER 183 H 0.10 0.69 0.18 -0.55 8.46 8.89 2jfsA1 SER 183 HA 0.06 0.00 0.96 -0.75 4.49 4.76 2jfsA1 SER 183 HB2 0.08 0.00 0.18 -0.04 3.95 4.17 2jfsA1 SER 183 HB3 0.09 0.00 -0.21 -0.04 3.93 3.77 2jfsA1 SER 184 H 0.07 0.45 0.30 -0.55 8.46 8.74 2jfsA1 SER 184 HA 0.07 0.13 0.81 -0.75 4.49 4.74 2jfsA1 SER 184 HB2 0.08 0.00 0.16 -0.04 3.95 4.15 2jfsA1 SER 184 HB3 0.06 0.06 0.10 -0.04 3.93 4.10 2jfsA1 ASP 185 H 0.09 0.15 0.13 -0.55 8.40 8.23 2jfsA1 ASP 185 HA 0.12 0.13 0.38 -0.75 4.63 4.50 2jfsA1 ASP 185 HB2 0.07 0.05 0.09 -0.04 2.71 2.88 2jfsA1 ASP 185 HB3 0.05 0.22 0.15 -0.04 2.70 3.07 2jfsA1 GLY 186 H 0.10 0.02 -0.42 -0.55 8.43 7.59 2jfsA1 GLY 186 HA2 0.10 0.05 0.25 -0.51 4.01 3.90 2jfsA1 GLY 186 HA3 0.07 0.36 0.18 -0.51 4.01 4.12 2jfsA1 LEU 187 H 0.10 0.31 -0.30 -0.55 8.37 7.93 2jfsA1 LEU 187 HA -0.01 0.07 0.33 -0.75 4.35 3.99 2jfsA1 LEU 187 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 2jfsA1 LEU 187 HB3 0.15 0.06 0.00 -0.04 1.64 1.81 2jfsA1 LEU 187 HG -0.30 -0.00 -0.29 -0.04 1.64 1.01 2jfsA1 LEU 187 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2jfsA1 LEU 187 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 2jfsA1 PHE 188 H 0.24 0.26 -0.33 -0.55 8.34 7.96 2jfsA1 PHE 188 HA -0.01 0.00 0.60 -0.75 4.62 4.46 2jfsA1 PHE 188 HB2 0.01 0.00 0.02 -0.04 3.15 3.14 2jfsA1 PHE 188 HB3 -0.04 0.06 0.09 -0.04 3.06 3.12 2jfsA1 PHE 188 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.14 2jfsA1 PHE 188 HE2 -0.22 -0.02 -0.11 -0.04 7.38 6.99 2jfsA1 PHE 188 HZ -0.24 -0.00 -0.11 -0.04 7.32 6.92 2jfsA1 ALA 189 H 0.10 0.35 -0.47 -0.55 8.40 7.84 2jfsA1 ALA 189 HA 0.19 0.07 0.26 -0.75 4.34 4.10 2jfsA1 ALA 189 HB3 0.12 -0.02 0.03 -0.04 1.41 1.50 2jfsA1 ALA 190 H 0.07 -0.14 -0.17 -0.55 8.40 7.61 2jfsA1 ALA 190 HA 0.33 0.21 0.73 -0.75 4.34 4.85 2jfsA1 ALA 190 HB3 0.16 0.02 -0.10 -0.04 1.41 1.45 2jfsA1 ALA 191 H -0.01 -0.08 0.02 -0.55 8.40 7.78 2jfsA1 ALA 191 HA 0.01 0.10 0.45 -0.75 4.34 4.14 2jfsA1 ALA 191 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.28 2jfsA1 ASP 192 H -0.00 0.15 0.16 -0.55 8.40 8.16 2jfsA1 ASP 192 HA 0.03 0.10 0.52 -0.75 4.63 4.53 2jfsA1 ASP 192 HB2 0.02 0.15 0.17 -0.04 2.71 3.02 2jfsA1 ASP 192 HB3 -0.01 -0.09 0.16 -0.04 2.70 2.72 2jfsA1 GLU 193 H 0.03 0.22 0.19 -0.55 8.60 8.50 2jfsA1 GLU 193 HA -0.10 0.10 0.29 -0.75 4.29 3.82 2jfsA1 GLU 193 HB2 0.14 0.09 0.13 -0.04 2.09 2.41 2jfsA1 GLU 193 HB3 0.08 0.00 0.07 -0.04 1.99 2.10 2jfsA1 GLU 193 HG2 0.12 -0.04 -0.04 -0.04 2.34 2.34 2jfsA1 GLU 193 HG3 0.45 0.01 0.01 -0.04 2.34 2.77 2jfsA1 ALA 194 H 0.01 0.10 -0.19 -0.55 8.40 7.78 2jfsA1 ALA 194 HA 0.00 0.11 0.46 -0.75 4.34 4.15 2jfsA1 ALA 194 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2jfsA1 LEU 195 H -0.04 0.19 -0.30 -0.55 8.37 7.67 2jfsA1 LEU 195 HA -0.03 0.09 0.45 -0.75 4.35 4.11 2jfsA1 LEU 195 HB2 -0.06 0.10 0.07 -0.04 1.64 1.72 2jfsA1 LEU 195 HB3 -0.05 0.01 -0.01 -0.04 1.64 1.56 2jfsA1 LEU 195 HG -0.02 -0.09 0.01 -0.04 1.64 1.51 2jfsA1 LEU 195 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2jfsA1 LEU 195 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 2jfsA1 ILE 196 H -0.13 0.42 -0.22 -0.55 8.25 7.77 2jfsA1 ILE 196 HA -0.15 0.04 0.48 -0.75 4.18 3.79 2jfsA1 ILE 196 HB -0.32 0.11 0.04 -0.04 1.89 1.68 2jfsA1 ILE 196 HG12 -0.35 -0.01 -0.09 -0.04 1.49 1.00 2jfsA1 ILE 196 HG13 -0.29 0.06 -0.16 -0.04 1.21 0.79 2jfsA1 ILE 196 HG23 -0.36 -0.02 -0.23 -0.04 0.93 0.28 2jfsA1 ILE 196 HD13 -1.16 -0.02 -0.19 -0.04 0.88 -0.53 2jfsA1 VAL 197 H -0.06 0.56 -0.13 -0.55 8.24 8.06 2jfsA1 VAL 197 HA -0.05 -0.00 0.33 -0.75 4.13 3.66 2jfsA1 VAL 197 HB -0.01 0.05 0.10 -0.04 2.12 2.23 2jfsA1 VAL 197 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 2jfsA1 VAL 197 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 2jfsA1 ASP 198 H -0.04 0.48 -0.23 -0.55 8.40 8.07 2jfsA1 ASP 198 HA -0.03 0.04 0.34 -0.75 4.63 4.23 2jfsA1 ASP 198 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 2jfsA1 ASP 198 HB3 -0.03 0.06 0.14 -0.04 2.70 2.83 2jfsA1 ALA 199 H -0.05 0.48 -0.27 -0.55 8.40 8.01 2jfsA1 ALA 199 HA -0.03 0.00 0.36 -0.75 4.34 3.91 2jfsA1 ALA 199 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.22 2jfsA1 ALA 200 H -0.06 0.60 -0.25 -0.55 8.40 8.15 2jfsA1 ALA 200 HA -0.04 -0.04 0.17 -0.75 4.34 3.68 2jfsA1 ALA 200 HB3 -0.05 -0.02 -0.04 -0.04 1.41 1.25 2jfsA1 THR 201 H -0.03 0.36 -0.66 -0.55 8.28 7.40 2jfsA1 THR 201 HA -0.02 0.12 0.64 -0.75 4.39 4.37 2jfsA1 THR 201 HB -0.03 -0.09 0.04 -0.04 4.32 4.20 2jfsA1 THR 201 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.97 2jfsA1 SER 202 H -0.02 0.40 -0.31 -0.55 8.46 7.98 2jfsA1 SER 202 HA -0.02 0.05 0.37 -0.75 4.49 4.14 2jfsA1 SER 202 HB2 -0.02 -0.11 -0.03 -0.04 3.95 3.75 2jfsA1 SER 202 HB3 -0.02 -0.11 -0.03 -0.04 3.93 3.73 2jfsA1 PRO 203 HA -0.02 0.13 0.28 -0.51 4.44 4.32 2jfsA1 PRO 203 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 2jfsA1 PRO 203 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 2jfsA1 PRO 203 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 2jfsA1 PRO 203 HG3 -0.02 0.10 0.09 -0.04 2.03 2.17 2jfsA1 PRO 203 HD2 -0.01 0.00 0.18 -0.04 3.68 3.81 2jfsA1 PRO 203 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 2jfsA1 ASP 204 H -0.01 0.07 -0.19 -0.55 8.40 7.73 2jfsA1 ASP 204 HA -0.01 0.21 0.68 -0.75 4.63 4.76 2jfsA1 ASP 204 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 2jfsA1 ASP 204 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.71 2jfsA1 PRO 205 HA -0.02 0.17 0.29 -0.51 4.44 4.38 2jfsA1 PRO 205 HB2 -0.01 -0.01 -0.30 -0.04 2.28 1.92 2jfsA1 PRO 205 HB3 -0.03 0.05 -0.10 -0.04 2.02 1.91 2jfsA1 PRO 205 HG2 -0.01 -0.06 -0.10 -0.04 2.03 1.82 2jfsA1 PRO 205 HG3 -0.02 0.10 -0.06 -0.04 2.03 2.01 2jfsA1 PRO 205 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 2jfsA1 PRO 205 HD3 -0.01 0.46 0.27 -0.04 3.65 4.32 2jfsA1 GLN 206 H -0.01 0.14 -0.34 -0.55 8.47 7.72 2jfsA1 GLN 206 HA -0.00 0.07 0.47 -0.75 4.36 4.14 2jfsA1 GLN 206 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 2jfsA1 GLN 206 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.97 2jfsA1 GLN 206 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 2jfsA1 GLN 206 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.23 2jfsA1 GLN 206 HE21 0.01 0.08 0.08 -0.04 6.97 7.10 2jfsA1 GLN 206 HE22 0.00 -0.03 0.08 -0.04 7.69 7.70 2jfsA1 VAL 207 H -0.01 0.19 -0.28 -0.55 8.24 7.59 2jfsA1 VAL 207 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2jfsA1 VAL 207 HB -0.01 0.11 0.10 -0.04 2.12 2.28 2jfsA1 VAL 207 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2jfsA1 VAL 207 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 2jfsA1 ALA 208 H -0.01 0.49 -0.14 -0.55 8.40 8.20 2jfsA1 ALA 208 HA -0.02 0.15 0.24 -0.75 4.34 3.95 2jfsA1 ALA 208 HB3 -0.02 0.06 -0.04 -0.04 1.41 1.37 2jfsA1 VAL 209 H -0.01 0.51 -0.29 -0.55 8.24 7.90 2jfsA1 VAL 209 HA -0.01 -0.00 0.23 -0.75 4.13 3.59 2jfsA1 VAL 209 HB 0.00 -0.08 -0.20 -0.04 2.12 1.80 2jfsA1 VAL 209 HG13 -0.00 0.02 -0.30 -0.04 0.97 0.64 2jfsA1 VAL 209 HG23 0.00 0.05 -0.12 -0.04 0.95 0.84 2jfsA1 ARG 210 H -0.01 0.38 -0.35 -0.55 8.46 7.93 2jfsA1 ARG 210 HA -0.01 -0.00 0.41 -0.75 4.34 3.99 2jfsA1 ARG 210 HB2 -0.01 0.14 0.16 -0.04 1.90 2.16 2jfsA1 ARG 210 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 2jfsA1 ARG 210 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 2jfsA1 ARG 210 HG3 -0.00 0.08 0.07 -0.04 1.67 1.78 2jfsA1 ARG 210 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2jfsA1 ARG 210 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 2jfsA1 ARG 211 H -0.02 0.69 -0.09 -0.55 8.46 8.49 2jfsA1 ARG 211 HA -0.02 0.01 0.43 -0.75 4.34 4.00 2jfsA1 ARG 211 HB2 -0.02 0.16 0.08 -0.04 1.90 2.08 2jfsA1 ARG 211 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 2jfsA1 ARG 211 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.56 2jfsA1 ARG 211 HG3 -0.01 0.11 0.01 -0.04 1.67 1.74 2jfsA1 ARG 211 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.07 2jfsA1 ARG 211 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.14 2jfsA1 LEU 212 H -0.03 0.63 -0.26 -0.55 8.37 8.17 2jfsA1 LEU 212 HA -0.06 0.02 0.38 -0.75 4.35 3.94 2jfsA1 LEU 212 HB2 -0.02 0.10 0.03 -0.04 1.64 1.71 2jfsA1 LEU 212 HB3 -0.04 -0.11 -0.11 -0.04 1.64 1.34 2jfsA1 LEU 212 HG -0.04 0.17 -0.19 -0.04 1.64 1.54 2jfsA1 LEU 212 HD13 -0.03 -0.03 -0.24 -0.04 0.93 0.60 2jfsA1 LEU 212 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2jfsA1 VAL 213 H -0.02 0.52 -0.22 -0.55 8.24 7.97 2jfsA1 VAL 213 HA -0.01 -0.05 0.36 -0.75 4.13 3.68 2jfsA1 VAL 213 HB -0.01 0.18 0.11 -0.04 2.12 2.36 2jfsA1 VAL 213 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2jfsA1 VAL 213 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 2jfsA1 GLU 214 H -0.02 0.56 -0.21 -0.55 8.60 8.38 2jfsA1 GLU 214 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 2jfsA1 GLU 214 HB2 -0.02 0.11 0.17 -0.04 2.09 2.31 2jfsA1 GLU 214 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2jfsA1 GLU 214 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2jfsA1 GLU 214 HG3 -0.01 0.18 0.05 -0.04 2.34 2.52 2jfsA1 VAL 215 H -0.04 0.63 -0.19 -0.55 8.24 8.10 2jfsA1 VAL 215 HA -0.03 0.01 0.36 -0.75 4.13 3.72 2jfsA1 VAL 215 HB -0.07 0.11 0.14 -0.04 2.12 2.26 2jfsA1 VAL 215 HG13 -0.10 -0.03 -0.24 -0.04 0.97 0.56 2jfsA1 VAL 215 HG23 -0.05 0.06 -0.04 -0.04 0.95 0.88 2jfsA1 ALA 216 H -0.04 0.56 -0.13 -0.55 8.40 8.24 2jfsA1 ALA 216 HA -0.04 -0.01 0.45 -0.75 4.34 3.99 2jfsA1 ALA 216 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2jfsA1 ASN 217 H -0.01 0.62 -0.15 -0.55 8.53 8.44 2jfsA1 ASN 217 HA 0.00 -0.04 0.49 -0.75 4.76 4.46 2jfsA1 ASN 217 HB2 -0.01 0.09 0.13 -0.04 2.88 3.06 2jfsA1 ASN 217 HB3 -0.00 -0.00 0.00 -0.04 2.79 2.75 2jfsA1 ASN 217 HD21 0.00 -0.15 -0.03 -0.04 7.03 6.81 2jfsA1 ASN 217 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.67 2jfsA1 ASP 218 H -0.01 0.70 -0.08 -0.55 8.40 8.46 2jfsA1 ASP 218 HA -0.00 0.04 0.38 -0.75 4.63 4.29 2jfsA1 ASP 218 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2jfsA1 ASP 218 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 2jfsA1 ALA 219 H -0.01 0.33 -0.46 -0.55 8.40 7.72 2jfsA1 ALA 219 HA 0.01 0.07 0.49 -0.75 4.34 4.16 2jfsA1 ALA 219 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2jfsA1 GLY 220 H 0.01 0.40 -0.52 -0.55 8.43 7.77 2jfsA1 GLY 220 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 2jfsA1 GLY 220 HA3 0.02 0.10 0.75 -0.51 4.01 4.37 2jfsA1 GLY 221 H 0.01 0.39 0.12 -0.55 8.43 8.41 2jfsA1 GLY 221 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 2jfsA1 GLY 221 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2jfsA1 SER 222 H 0.03 0.07 -0.22 -0.55 8.46 7.79 2jfsA1 SER 222 HA 0.01 0.11 0.29 -0.75 4.49 4.14 2jfsA1 SER 222 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 2jfsA1 SER 222 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2jfsA1 ASP 223 H 0.03 0.09 -0.31 -0.55 8.40 7.66 2jfsA1 ASP 223 HA 0.02 0.14 0.87 -0.75 4.63 4.90 2jfsA1 ASP 223 HB2 0.03 0.01 -0.13 -0.04 2.71 2.58 2jfsA1 ASP 223 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.65 2jfsA1 ASN 224 H 0.03 0.03 0.19 -0.55 8.53 8.24 2jfsA1 ASN 224 HA 0.02 0.34 0.67 -0.75 4.76 5.03 2jfsA1 ASN 224 HB2 0.04 -0.13 0.09 -0.04 2.88 2.84 2jfsA1 ASN 224 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 2jfsA1 ASN 224 HD21 0.00 0.35 0.29 -0.04 7.03 7.63 2jfsA1 ASN 224 HD22 0.01 0.46 0.28 -0.04 7.74 8.46 2jfsA1 THR 225 H 0.02 0.63 0.24 -0.55 8.28 8.62 2jfsA1 THR 225 HA 0.04 -0.02 0.83 -0.75 4.39 4.50 2jfsA1 THR 225 HB 0.01 0.03 0.01 -0.04 4.32 4.34 2jfsA1 THR 225 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.90 2jfsA1 THR 226 H 0.05 0.12 0.19 -0.55 8.28 8.09 2jfsA1 THR 226 HA 0.03 0.36 1.05 -0.75 4.39 5.08 2jfsA1 THR 226 HB 0.04 -0.14 0.04 -0.04 4.32 4.22 2jfsA1 THR 226 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 2jfsA1 VAL 227 H 0.02 0.75 0.40 -0.55 8.24 8.87 2jfsA1 VAL 227 HA 0.04 0.28 1.12 -0.75 4.13 4.81 2jfsA1 VAL 227 HB 0.01 0.06 -0.07 -0.04 2.12 2.08 2jfsA1 VAL 227 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.65 2jfsA1 VAL 227 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 2jfsA1 VAL 228 H 0.03 0.66 0.36 -0.55 8.24 8.74 2jfsA1 VAL 228 HA 0.03 0.26 1.06 -0.75 4.13 4.72 2jfsA1 VAL 228 HB 0.04 -0.10 0.12 -0.04 2.12 2.13 2jfsA1 VAL 228 HG13 0.08 0.00 -0.13 -0.04 0.97 0.89 2jfsA1 VAL 228 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 2jfsA1 VAL 229 H -0.02 0.66 0.34 -0.55 8.24 8.67 2jfsA1 VAL 229 HA -0.05 0.34 1.15 -0.75 4.13 4.83 2jfsA1 VAL 229 HB -0.03 -0.07 0.10 -0.04 2.12 2.08 2jfsA1 VAL 229 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 2jfsA1 VAL 229 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 2jfsA1 ILE 230 H -0.10 0.73 0.36 -0.55 8.25 8.68 2jfsA1 ILE 230 HA -0.21 0.18 1.09 -0.75 4.18 4.48 2jfsA1 ILE 230 HB -0.23 -0.07 0.11 -0.04 1.89 1.65 2jfsA1 ILE 230 HG12 -1.27 0.03 -0.17 -0.04 1.49 0.03 2jfsA1 ILE 230 HG13 -0.36 -0.11 -0.58 -0.04 1.21 0.12 2jfsA1 ILE 230 HG23 -0.34 0.01 -0.18 -0.04 0.93 0.38 2jfsA1 ILE 230 HD13 -0.33 -0.01 -0.17 -0.04 0.88 0.33 2jfsA1 ASP 231 H -0.08 0.61 0.38 -0.55 8.40 8.76 2jfsA1 ASP 231 HA -0.05 0.27 1.14 -0.75 4.63 5.24 2jfsA1 ASP 231 HB2 -0.03 -0.13 0.22 -0.04 2.71 2.73 2jfsA1 ASP 231 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2jfsA1 LEU 232 H -0.03 0.74 0.34 -0.55 8.37 8.87 2jfsA1 LEU 232 HA -0.02 0.24 0.91 -0.75 4.35 4.72 2jfsA1 LEU 232 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 2jfsA1 LEU 232 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.52 2jfsA1 LEU 232 HG -0.05 0.00 -0.23 -0.04 1.64 1.32 2jfsA1 LEU 232 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 2jfsA1 LEU 232 HD23 -0.05 -0.00 -0.35 -0.04 0.89 0.44 2jfsA1 GLY 233 H -0.00 0.73 0.24 -0.55 8.43 8.85 2jfsA1 GLY 233 HA2 -0.00 0.15 0.81 -0.51 4.01 4.47 2jfsA1 GLY 233 HA3 0.00 0.07 0.17 -0.51 4.01 3.74